ChemSpider 2D Image | 4-(1H-Benzimidazol-1-ylmethyl)benzoic acid | C15H12N2O2

4-(1H-Benzimidazol-1-ylmethyl)benzoic acid

  • Molecular FormulaC15H12N2O2
  • Average mass252.268 Da
  • Monoisotopic mass252.089874 Da
  • ChemSpider ID2017133

More details:






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

4-(1H-Benzimidazol-1-ylmethyl)benzoesäure [German] [ACD/IUPAC Name]
4-(1H-Benzimidazol-1-ylmethyl)benzoic acid [ACD/IUPAC Name]
Acide 4-(1H-benzimidazol-1-ylméthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1H-benzimidazol-1-ylmethyl)- [ACD/Index Name]
1-(4-Carboxybenzyl)-1H-benzimidazole, 1-[(4-Carboxyphenyl)methyl]-1H-benzimidazole
1-(4-Carboxybenzyl)-1H-benzimidazole; 1-[(4-Carboxyphenyl)methyl]-1H-benzimidazole
139742-50-0 [RN]
4-((1H-Benzo[d]imidazol-1-yl)methyl)benzoic acid
4-(1H-1,3-benzodiazol-1-ylmethyl)benzoic acid
4-(1H-Benzimidazol-1-Yl-Methyl)Benzoic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_005258 [DBID]
MFCD02180372 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 505.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 259.2±32.9 °C
Index of Refraction: 1.653
Molar Refractivity: 72.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 6.03
ACD/KOC (pH 5.5): 51.70
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.71
Polar Surface Area: 55 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 198.6±7.0 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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.35E-007 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):  30.37
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.131E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -9.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8043
   Biowin2 (Non-Linear Model)     :   0.8640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7295  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3569
   Biowin6 (MITI Non-Linear Model):   0.2050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2355
 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):  1.8E-005 Pa (1.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2480 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  658.9
      Log Koc:  2.819 

 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: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.322E+007  hours   (3.051E+006 days)
    Half-Life from Model Lake : 7.988E+008  hours   (3.328E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.000909        6.54         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.632           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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