4-Aminobenzoic acid C7H7NO2 structure

C7H7NO2 structure
Molecular Formula C7H7NO2
Average mass 137.136 Da
Density 1.3±0.1 g/cm3
Boiling Point 339.9±25.0 °C at 760 mmHg
Flash Point 159.4±23.2 °C
Molar Refractivity 37.4±0.3 cm3
Polarizability 14.8±0.5 10-24cm3
Surface Tension 64.3±3.0 dyne/cm
Molar Volume 104.2±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 339.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 159.4±23.2 °C
Index of Refraction: 1.637
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.40
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 104.2±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) = 0.96
Log Kow (Exper. database match) = 0.83
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 307.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.52E-005 (Modified Grain method)
MP (exp database): 188.5 deg C
Subcooled liquid VP: 0.0013 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): 1.683e+004
log Kow used: 0.83 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6110 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5539.5 mg/L
Wat Sol (Exper. database match) = 6110.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aromatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.83E-011 atm-m3/mole
Group Method: 1.86E-011 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.702E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.83 (exp database)
Log Kaw used: -8.805 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.635
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6254
Biowin2 (Non-Linear Model) : 0.8287
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8490 (weeks )
Biowin4 (Primary Survey Model) : 3.5492 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5563
Biowin6 (MITI Non-Linear Model): 0.5660
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4421
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.173 Pa (0.0013 mm Hg)
Log Koa (Koawin est ): 9.635
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.73E-005 
Octanol/air (Koa) model: 0.00106 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000625 
Mackay model : 0.00138 
Octanol/air (Koa) model: 0.0781 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.3784 E-12 cm3/molecule-sec
Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.179 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.001 (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: 0.83 (expkow database)
Volatilization from Water:
Henry LC: 1.86E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.686E+007 hours (1.536E+006 days)
Half-Life from Model Lake : 4.021E+008 hours (1.676E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.000425 6.36 1000 
Water 35.8 360 1000 
Soil 64.1 720 1000 
Sediment 0.0697 3.24e+003 0 
Persistence Time: 600 hr

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