ChemSpider 2D Image | 2-(1H-Benzimidazol-2-yl)benzoic acid | C14H10N2O2

2-(1H-Benzimidazol-2-yl)benzoic acid

  • Molecular FormulaC14H10N2O2
  • Average mass238.241 Da
  • Monoisotopic mass238.074234 Da
  • ChemSpider ID281581

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

16529-06-9 [RN]
2-(1H-Benzimidazol-2-yl)benzoesäure [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)benzoic acid [ACD/IUPAC Name]
2-(1H-benzo[d]imidazol-2-yl)benzoic acid
2-(1H-Benzoimidazol-2-yl)benzoic acid
Acide 2-(1H-benzimidazol-2-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(1H-benzimidazol-2-yl)- [ACD/Index Name]
[16529-06-9] [RN]
2-(1H-1,3-benzodiazol-2-yl)benzoic acid
2-(1h-benzimidazol-2-yl) benzoic acid
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2933/0123467 [DBID]
BAS 03420788 [DBID]
CBDivE_013330 [DBID]
EU-0079108 [DBID]
IFLab1_004201 [DBID]
MFCD00451266 [DBID]
NSC252780 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 513.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 264.2±30.7 °C
Index of Refraction: 1.718
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.09
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 172.9±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-008 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):  186.9
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-013  atm-m3/mole
   Group Method:   5.60E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.677E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -10.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8110
   Biowin2 (Non-Linear Model)     :   0.8857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7605  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4461
   Biowin6 (MITI Non-Linear Model):   0.2796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3382
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 13.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  3.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3149 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  364.7
      Log Koc:  2.562 

 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: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+009  hours   (6.641E+007 days)
    Half-Life from Model Lake : 1.739E+010  hours   (7.245E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.00111         3.99         1000       
   Water     18.5            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 754 hr

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