ChemSpider 2D Image | (2-Chlorophenyl)(5,6-dimethyl-1H-benzimidazol-1-yl)methanone | C16H13ClN2O

(2-Chlorophenyl)(5,6-dimethyl-1H-benzimidazol-1-yl)methanone

  • Molecular FormulaC16H13ClN2O
  • Average mass284.740 Da
  • Monoisotopic mass284.071655 Da
  • ChemSpider ID762769

More details:

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

(2-Chlorophenyl)(5,6-dimethyl-1H-benzimidazol-1-yl)methanone [ACD/IUPAC Name]
(2-Chlorophényl)(5,6-diméthyl-1H-benzimidazol-1-yl)méthanone [French] [ACD/IUPAC Name]
(2-Chlorphenyl)(5,6-dimethyl-1H-benzimidazol-1-yl)methanon [German] [ACD/IUPAC Name]
Methanone, (2-chlorophenyl)(5,6-dimethyl-1H-benzimidazol-1-yl)- [ACD/Index Name]
(2-chlorophenyl)(5,6-dimethyl-1H-1,3-benzimidazol-1-yl)methanone
(2-CHLOROPHENYL)-(5,6-DIMETHYLBENZIMIDAZOL-1-YL)METHANONE
(2-Chloro-phenyl)-(5,6-dimethyl-benzoimidazol-1-yl)-methanone
1-(2-chlorobenzoyl)-5,6-dimethyl-1H-benzimidazole
1H-benzimidazole, 1-(2-chlorobenzoyl)-5,6-dimethyl-
MFCD02007087

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

ZINC00441525 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 476.6±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 242.0±29.3 °C
Index of Refraction: 1.637
Molar Refractivity: 80.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 596.13
ACD/KOC (pH 5.5): 3373.20
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 596.83
ACD/KOC (pH 7.4): 3377.17
Polar Surface Area: 35 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 225.0±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-009  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  2.442
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -5.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5389
   Biowin2 (Non-Linear Model)     :   0.1306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2136  (months      )
   Biowin4 (Primary Survey Model) :   3.1345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0116
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9777
 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):  5.04E-005 Pa (3.78E-007 mm Hg)
  Log Koa (Koawin est  ): 10.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0595 
       Octanol/air (Koa) model:  0.00561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.31 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.7303 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3547
      Log Koc:  3.550 

 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 = 2.717 (BCF = 521.2)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.349E+004  hours   (1396 days)
    Half-Life from Model Lake : 3.655E+005  hours   (1.523E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.0466          2.2          1000       
   Water     11.3            1.44e+003    1000       
   Soil      78.9            2.88e+003    1000       
   Sediment  9.73            1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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