ChemSpider 2D Image | 1-Benzyl-1H-benzimidazole | C14H12N2

1-Benzyl-1H-benzimidazole

  • Molecular FormulaC14H12N2
  • Average mass208.258 Da
  • Monoisotopic mass208.100052 Da
  • ChemSpider ID489738

More details:

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

1-(phenylmethyl)benzimidazole
1-Benzyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Benzyl-1H-benzimidazole [ACD/IUPAC Name]
1-Benzyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1H-benzimidazole
(phenylmethyl)-1H-benzimidazole
[4981-92-4] [RN]
1-(Benzyl)benzimidazole
141437-85-6 [RN]
More...

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

AF-965/00535047 [DBID]
BAS 00619109 [DBID]
IFLab1_003893 [DBID]
MLS000526503 [DBID]
SMR000116977 [DBID]
ZINC00167633 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 389.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 189.1±25.9 °C
Index of Refraction: 1.625
Molar Refractivity: 66.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 104.09
ACD/KOC (pH 5.5): 892.22
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.85
ACD/KOC (pH 7.4): 1181.65
Polar Surface Area: 18 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 187.9±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    Subcooled liquid VP: 1.45E-005 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) =  12.744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.732E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -4.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7765
   Biowin2 (Non-Linear Model)     :   0.8642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7609  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1190
   Biowin6 (MITI Non-Linear Model):   0.0824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0926
 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):  0.00193 Pa (1.45E-005 mm Hg)
  Log Koa (Koawin est  ): 8.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  2.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0531 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.00234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7791 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7523
      Log Koc:  3.876 

 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:  6.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1340  hours   (55.85 days)
    Half-Life from Model Lake : 1.474E+004  hours   (614.4 days)

 Removal In Wastewater Treatment:
    Total removal:              12.84  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.541           6.14         1000       
   Water     24              360          1000       
   Soil      74.4            720          1000       
   Sediment  1.04            3.24e+003    0          
     Persistence Time: 480 hr

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