ChemSpider 2D Image | 2-Phenylbenzimidazole | C13H10N2

2-Phenylbenzimidazole

  • Molecular FormulaC13H10N2
  • Average mass194.232 Da
  • Monoisotopic mass194.084396 Da
  • ChemSpider ID12324

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

1H-Benzimidazole, 2-phenyl- [ACD/Index Name]
2-Phenyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Phenyl-1H-benzimidazole [ACD/IUPAC Name]
2-Phényl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-phenyl-1H-benzo[d]imidazole
2-Phenylbenzimidazole
716-79-0 [RN]
N,N'-Benzenyl-o-phenylenediamine
[716-79-0]
1H-Benzimidazole, 2-phenyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-407/01228019 [DBID]
BRN 0007087 [DBID]
NSC 251956 [DBID]
NSC251956 [DBID]
NSC44970 [DBID]
P19809_ALDRICH [DBID]
ZINC00001932 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 395.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 210.0±9.6 °C
Index of Refraction: 1.689
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 90.08
ACD/KOC (pH 5.5): 758.88
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.94
ACD/KOC (pH 7.4): 1229.51
Polar Surface Area: 29 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 160.4±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) =  3.00
    Log Kow (Exper. database match) =  3.24
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-009  (Modified Grain method)
    MP  (exp database):  293 deg C
    Subcooled liquid VP: 1.38E-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):  80.04
       log Kow used: 3.24 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-008  atm-m3/mole
   Group Method:   6.58E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.598E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (exp database)
  Log Kaw used:  -5.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7832
   Biowin2 (Non-Linear Model)     :   0.8859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7919  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2082
   Biowin6 (MITI Non-Linear Model):   0.1192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.000184 Pa (1.38E-006 mm Hg)
  Log Koa (Koawin est  ): 9.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0163 
       Octanol/air (Koa) model:  0.00037 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.371 
       Mackay model           :  0.566 
       Octanol/air (Koa) model:  0.0287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.9280 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4079
      Log Koc:  3.611 

 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 = 1.795 (BCF = 62.34)
       log Kow used: 3.24 (expkow database)

 Volatilization from Water:
    Henry LC:  2.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.894E+004  hours   (1206 days)
    Half-Life from Model Lake : 3.158E+005  hours   (1.316E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.34  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.299           3.89         1000       
   Water     23.1            360          1000       
   Soil      76              720          1000       
   Sediment  0.611           3.24e+003    0          
     Persistence Time: 507 hr




                    

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