ChemSpider 2D Image | bendazole | C14H12N2

bendazole

  • Molecular FormulaC14H12N2
  • Average mass208.258 Da
  • Monoisotopic mass208.100052 Da
  • ChemSpider ID11634

More details:






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

1H-Benzimidazole, 2-(phenylmethyl)- [ACD/Index Name]
214-921-2 [EINECS]
2-Benzyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Benzyl-1H-benzimidazole [ACD/IUPAC Name]
2-Benzyl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-benzylbenzIMIDAZOLE
bendazole
[621-72-7]
1212-48-2 [RN]
1H-Benzimidazole, 2- (phenylmethyl)-
More...

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

AIDS134171 [DBID]
AIDS-134171 [DBID]
BAS 00444123 [DBID]
BRN 0159495 [DBID]
Enamine_004617 [DBID]
MFCD00022680 [DBID]
NSC 60020 [DBID]
NSC60020 [DBID]
NSC631632 [DBID]
ZINC00113392 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 252.1±9.3 °C
Index of Refraction: 1.680
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 56.01
ACD/KOC (pH 5.5): 420.91
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 212.05
ACD/KOC (pH 7.4): 1593.51
Polar Surface Area: 29 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 174.5±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-008  (Modified Grain method)
    MP  (exp database):  187 deg C
    Subcooled liquid VP: 1.59E-006 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):  41.52
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.119E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -5.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8312
   Biowin2 (Non-Linear Model)     :   0.9189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1108
   Biowin6 (MITI Non-Linear Model):   0.0738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0736
 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):  0.000212 Pa (1.59E-006 mm Hg)
  Log Koa (Koawin est  ): 9.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.000568 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.338 
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  0.0434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.2336 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7370
      Log Koc:  3.867 

 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 = 1.987 (BCF = 97.07)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.584E+004  hours   (1077 days)
    Half-Life from Model Lake :  2.82E+005  hours   (1.175E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0895          2.7          1000       
   Water     16.6            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  1.17            8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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