ChemSpider 2D Image | (2,6-Dichlorophenyl)(5,6-dimethyl-1H-benzimidazol-1-yl)methanone | C16H12Cl2N2O

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

  • Molecular FormulaC16H12Cl2N2O
  • Average mass319.185 Da
  • Monoisotopic mass318.032654 Da
  • ChemSpider ID3253108

More details:

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

(2,6-Dichlorophenyl)(5,6-dimethyl-1H-benzimidazol-1-yl)methanone [ACD/IUPAC Name]
(2,6-Dichlorophényl)(5,6-diméthyl-1H-benzimidazol-1-yl)méthanone [French] [ACD/IUPAC Name]
(2,6-Dichlorphenyl)(5,6-dimethyl-1H-benzimidazol-1-yl)methanon [German] [ACD/IUPAC Name]
Methanone, (2,6-dichlorophenyl)(5,6-dimethyl-1H-benzimidazol-1-yl)- [ACD/Index Name]
(2,6-dichlorophenyl)(5,6-dimethyl-1H-1,3-benzimidazol-1-yl)methanone
(2,6-dichlorophenyl)-(5,6-dimethylbenzimidazol-1-yl)methanone
(2,6-Dichloro-phenyl)-(5,6-dimethyl-benzoimidazol-1-yl)-methanone
1-(2,6-dichlorobenzoyl)-5,6-dimethyl-1H-benzimidazole
1H-benzimidazole, 1-(2,6-dichlorobenzoyl)-5,6-dimethyl-
349137-83-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 511.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 263.0±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 85.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1543.02
    ACD/KOC (pH 5.5): 6664.28
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1544.04
    ACD/KOC (pH 7.4): 6668.65
    Polar Surface Area: 35 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 234.3±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-009  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.4326
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -6.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3401
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9309  (months      )
   Biowin4 (Primary Survey Model) :   2.9195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0929
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2846
 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):  1.72E-005 Pa (1.29E-007 mm Hg)
  Log Koa (Koawin est  ): 11.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.0331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.863 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.726 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.3595 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5864
      Log Koc:  3.768 

 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 = 3.213 (BCF = 1634)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.798E+004  hours   (1999 days)
    Half-Life from Model Lake : 5.236E+005  hours   (2.182E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.0381          2.21         1000       
   Water     8.01            1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  29.1            1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


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