N-methyl-o-aminobenzoic acid C8H9NO2 structure

C8H9NO2 structure
Molecular Formula C8H9NO2
Average mass 151.163 Da
Density 1.1±0.1 g/cm3
Boiling Point 215.5±23.0 °C at 760 mmHg
Flash Point 84.1±22.6 °C
Molar Refractivity 41.6±0.3 cm3
Polarizability 16.5±0.5 10-24cm3
Surface Tension 38.9±3.0 dyne/cm
Molar Volume 136.1±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 215.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 84.1±22.6 °C
Index of Refraction: 1.523
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.92
ACD/KOC (pH 5.5): 138.92
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.92
ACD/KOC (pH 7.4): 138.93
Polar Surface Area: 38 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 136.1±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) = 0.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 231.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0707 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.458e+004
log Kow used: 0.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9911e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.96E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.721E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.57 (KowWin est)
Log Kaw used: -5.096 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.666
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8037
Biowin2 (Non-Linear Model) : 0.9347
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8871 (weeks )
Biowin4 (Primary Survey Model) : 3.6345 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3039
Biowin6 (MITI Non-Linear Model): 0.2283
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4975
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): 8.92 Pa (0.0669 mm Hg)
Log Koa (Koawin est ): 5.666
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.36E-007 
Octanol/air (Koa) model: 1.14E-007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.21E-005 
Mackay model : 2.69E-005 
Octanol/air (Koa) model: 9.1E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.0423 E-12 cm3/molecule-sec
Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.943 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.95E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 138
Log Koc: 2.140 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 5.970E-004 L/mol-sec
Kb Half-Life at pH 8: 36.787 years 
Kb Half-Life at pH 7: 367.868 years 
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.57 (estimated)
Volatilization from Water:
Henry LC: 1.96E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3674 hours (153.1 days)
Half-Life from Model Lake : 4.018E+004 hours (1674 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.49 3.89 1000 
Water 45.5 360 1000 
Soil 53.9 720 1000 
Sediment 0.0862 3.24e+003 0 
Persistence Time: 361 hr

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