ChemSpider 2D Image | 1-Methyl-2-phenyl-1H-benzimidazole | C14H12N2

1-Methyl-2-phenyl-1H-benzimidazole

  • Molecular FormulaC14H12N2
  • Average mass208.258 Da
  • Monoisotopic mass208.100052 Da
  • ChemSpider ID68316

More details:

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

1H-Benzimidazole, 1-methyl-2-phenyl- [ACD/Index Name]
1-Methyl-2-phenyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Methyl-2-phenyl-1H-benzimidazole [ACD/IUPAC Name]
1-Méthyl-2-phényl-1H-benzimidazole [French] [ACD/IUPAC Name]
1-methyl-2-phenyl-1H-benzo[d]imidazole
1-Methyl-2-phenyl-1H-benzoimidazole
220-073-4 [EINECS]
2622-63-1 [RN]
MFCD00005764 [MDL number]
1H-Benzimidazole,1-methyl-2-phenyl-
More...

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

BAS 03422487 [DBID]
Maybridge3_000925 [DBID]
ZINC00135832 [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: 380.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.7±23.2 °C
Index of Refraction: 1.626
Molar Refractivity: 66.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 167.02
ACD/KOC (pH 5.5): 1224.15
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 238.85
ACD/KOC (pH 7.4): 1750.60
Polar Surface Area: 18 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 187.1±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-007  (Modified Grain method)
    Subcooled liquid VP: 6.61E-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):  37.17
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.177E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -4.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.160
      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)    :   0.1669
   Biowin6 (MITI Non-Linear Model):   0.0842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1158
 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):  0.000881 Pa (6.61E-006 mm Hg)
  Log Koa (Koawin est  ): 8.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  3.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.00283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0640 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6884
      Log Koc:  3.838 

 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 = 2.030 (BCF = 107.2)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1407  hours   (58.64 days)
    Half-Life from Model Lake : 1.547E+004  hours   (644.7 days)

 Removal In Wastewater Treatment:
    Total removal:              14.25  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.02  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       0.357           3.89         1000       
   Water     24              360          1000       
   Soil      74.4            720          1000       
   Sediment  1.18            3.24e+003    0          
     Persistence Time: 478 hr

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