2-(4-Nitrophenyl)-1H-benzimidazole-5-carboxylic acid C14H9N3O4 structure

C14H9N3O4 structure
Molecular Formula C14H9N3O4
Average mass 283.239 Da
Density 1.5±0.1 g/cm3
Boiling Point 609.8±61.0 °C at 760 mmHg
Flash Point 322.6±33.2 °C
Molar Refractivity 74.7±0.3 cm3
Polarizability 29.6±0.5 10-24cm3
Surface Tension 81.9±3.0 dyne/cm
Molar Volume 184.8±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 609.8±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 322.6±33.2 °C
Index of Refraction: 1.742
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 19.98
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 81.9±3.0 dyne/cm
Molar Volume: 184.8±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) = 2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 570.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 245.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.81E-012 (Modified Grain method)
 Subcooled liquid VP: 4.44E-010 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): 31.07
 log Kow used: 2.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10.688 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.24E-015 atm-m3/mole
 Group Method: 4.66E-017 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.171E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.70 (KowWin est)
 Log Kaw used: -13.038 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.738
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4845
 Biowin2 (Non-Linear Model) : 0.2498
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4915 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3385 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1164
 Biowin6 (MITI Non-Linear Model): 0.0084
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2196
 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): 5.92E-008 Pa (4.44E-010 mm Hg)
 Log Koa (Koawin est ): 15.738
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 50.7 
 Octanol/air (Koa) model: 1.34E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.2139 E-12 cm3/molecule-sec
 Half-Life = 0.954 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.446 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 412
 Log Koc: 2.615 

 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: 2.70 (estimated)

 Volatilization from Water:
 Henry LC: 2.24E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.399E+011 hours (1.833E+010 days)
 Half-Life from Model Lake : 4.799E+012 hours (2E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 3.81 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.70 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 5.88e-005 22.9 1000 
 Water 14.4 900 1000 
 Soil 85.4 1.8e+003 1000 
 Sediment 0.173 8.1e+003 0 
 Persistence Time: 1.71e+003 hr




 

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