Arecaidine More details:Experimental Melting Point:Retention Index (Kovats):
InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)
DNJFTXKSFAMXQFUHFFFAOYSA-N
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Arecaidine
Molecular FormulaC7H11NO2
Average mass141.168 Da
Monoisotopic mass141.078979 Da
More details:
Systematic name
1-Methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid
SMILES
CN1CCC=C(C1)C(=O)O
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Std. InChi
InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)
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Std. InChIKey
DNJFTXKSFAMXQF-UHFFFAOYSA-N
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Cite this record
CSID:9928, http://www.chemspider.com/Chemical-Structure.9928.html (accessed 07:50, May 30, 2019)
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- Properties
- Wikipedia
- Patents
- Crystal CIFs
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- Data Sources
- Names and Synonyms
- Database ID(s)
function wikipediaPartnerLink()
partnerLink(133,'Wikipedia','link');
0S8YEV0D4O
1-Methyl-1,2,5,6-tetrahydro-3-pyridincarbonsäure
[German]
[ACD/IUPAC Name]
1-Methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid
[ACD/IUPAC Name]
1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-
[ACD/Index Name]
499-04-7
[RN]
Acide 1-méthyl-1,2,5,6-tétrahydro-3-pyridinecarboxylique
[French]
[ACD/IUPAC Name]
Arecaidine
[Wiki]
[499-04-7]
1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid
More...
1,2,5,6-Tetrahydro-1-methyl-nicotinic acid
1,2,5,6-TETRAHYDRO-1-METHYLNICOTINIC ACID
1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid
1-methyl-5,6-dihydro-2H-pyridine-3-carboxylic acid
3-Pyridinecarboxylic acid, 1,2,5, 6-tetrahydro-1-methyl-
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl- (9CI)
7/4/499
Arecaine
C015688
Isoguvacine
Methylguvacine
MFCD00985225
[MDL number]
Nicotinic acid, 1,2,5, 6-tetrahydro-1-methyl-
Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-
N-Methylguvacine
STOCK1N-66525
UNII:0S8YEV0D4O
UNII-0S8YEV0D4O
Less...
function wikipediaPartnerLink()
partnerLink(133,'Wikipedia','link');
BRN 0112366
[DBID]
C10128
[DBID]
NSC 76017
[DBID]
NSC76017
[DBID]
ZINC00898976
[DBID]
function acdLabsPartnerLink()
partnerLink(2, 'ACDLabs', 'link');
- Experimental data
- Predicted - ACD/Labs
- Predicted - EPISuite
- Predicted - ChemAxon
- Predicted - Mcule
Experimental Physico-chemical Properties
Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 266.7±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.6±6.0 kJ/mol |
| Flash Point: | 115.1±25.9 °C |
| Index of Refraction: | 1.524 |
| Molar Refractivity: | 37.0±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
ACD/LogP: | 0.77 |
ACD/LogD (pH 5.5): | -2.05 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
ACD/LogD (pH 7.4): | -2.07 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 41 Å2 |
| Polarizability: | 14.7±0.5 10-24cm3 |
| Surface Tension: | 44.8±3.0 dyne/cm |
| Molar Volume: | 121.0±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 425.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 296.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.17E-008 (Modified Grain method)
MP (exp database): 232 dec deg C
Subcooled liquid VP: 1.98E-006 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0945e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.55E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.173E-015 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.21 (KowWin est)
Log Kaw used: -8.198 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.988
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5478
Biowin2 (Non-Linear Model) : 0.3599
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9970 (weeks )
Biowin4 (Primary Survey Model) : 3.7416 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4543
Biowin6 (MITI Non-Linear Model): 0.3782
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5651
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000264 Pa (1.98E-006 mm Hg)
Log Koa (Koawin est ): 6.988
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0114
Octanol/air (Koa) model: 2.39E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.291
Mackay model : 0.476
Octanol/air (Koa) model: 0.000191
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 118.7188 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.081 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: -1.20 (estimated)
Volatilization from Water:
Henry LC: 1.55E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.488E+006 hours (1.87E+005 days)
Half-Life from Model Lake : 4.896E+007 hours (2.04E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00414 1.37 1000
Water 39.2 360 1000
Soil 60.8 720 1000
Sediment 0.0717 3.24e+003 0
Persistence Time: 571 hr
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