ChemSpider 2D Image | 2-(1H-Benzimidazol-2-yl)-1-(4-chlorophenyl)ethanone | C15H11ClN2O

2-(1H-Benzimidazol-2-yl)-1-(4-chlorophenyl)ethanone

  • Molecular FormulaC15H11ClN2O
  • Average mass270.714 Da
  • Monoisotopic mass270.056000 Da
  • ChemSpider ID4163019

More details:

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

2-(1H-1,3-benzodiazol-2-yl)-1-(4-chlorophenyl)ethan-1-one
2-(1H-Benzimidazol-2-yl)-1-(4-chlorophenyl)ethanone [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)-1-(4-chlorophényl)éthanone [French] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)-1-(4-chlorphenyl)ethanon [German] [ACD/IUPAC Name]
2-(1H-Benzoimidazol-2-yl)-1-(4-chloro-phenyl)-ethanone
327091-71-4 [RN]
Ethanone, 2-(1H-benzimidazol-2-yl)-1-(4-chlorophenyl)- [ACD/Index Name]
2-(1H-Benzo[d]imidazol-2-yl)-1-(4-chlorophenyl)ethanone
MFCD02708163 [MDL number]

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

ZINC03885189 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 539.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.2±24.6 °C
Index of Refraction: 1.688
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 153.29
ACD/KOC (pH 5.5): 1148.54
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 220.98
ACD/KOC (pH 7.4): 1655.69
Polar Surface Area: 46 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 199.3±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    Subcooled liquid VP: 7.64E-008 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):  29.32
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -8.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4977
   Biowin2 (Non-Linear Model)     :   0.0614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2011  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0407
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8433
 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):  1.02E-005 Pa (7.64E-008 mm Hg)
  Log Koa (Koawin est  ): 12.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  0.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.4054 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2058
      Log Koc:  3.313 

 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 = 0.976 (BCF = 9.462)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+007  hours   (1.006E+006 days)
    Half-Life from Model Lake : 2.634E+008  hours   (1.097E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.00467         2.81         1000       
   Water     12.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.518           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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