ChemSpider 2D Image | (4-Chloro-2-nitrophenyl)(2-methyl-1H-benzimidazol-1-yl)methanone | C15H10ClN3O3

(4-Chloro-2-nitrophenyl)(2-methyl-1H-benzimidazol-1-yl)methanone

  • Molecular FormulaC15H10ClN3O3
  • Average mass315.711 Da
  • Monoisotopic mass315.041077 Da
  • ChemSpider ID763596

More details:

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

(4-Chlor-2-nitrophenyl)(2-methyl-1H-benzimidazol-1-yl)methanon [German] [ACD/IUPAC Name]
(4-Chloro-2-nitrophenyl)(2-methyl-1H-benzimidazol-1-yl)methanone [ACD/IUPAC Name]
(4-Chloro-2-nitrophényl)(2-méthyl-1H-benzimidazol-1-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4-chloro-2-nitrophenyl)(2-methyl-1H-benzimidazol-1-yl)- [ACD/Index Name]
(4-chloro-2-nitrophenyl)(2-methyl-1H-1,3-benzimidazol-1-yl)methanone
(4-Chloro-2-nitro-phenyl)-(2-methyl-benzoimidazol-1-yl)-methanone
1-(4-chloro-2-nitrobenzoyl)-2-methyl-1H-benzimidazole
1H-benzimidazole, 1-(4-chloro-2-nitrobenzoyl)-2-methyl-
MFCD02007405

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

BIM-0012539.P001 [DBID]
CBMicro_012611 [DBID]
MLS000572296 [DBID]
SMR000194257 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 536.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.1±32.9 °C
Index of Refraction: 1.687
Molar Refractivity: 82.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.03
ACD/KOC (pH 5.5): 1800.34
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 248.51
ACD/KOC (pH 7.4): 1803.81
Polar Surface Area: 81 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 215.1±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-010  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  2.755
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.614E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -8.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1645
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0504  (months      )
   Biowin4 (Primary Survey Model) :   3.0500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3096
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8200
 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):  3.96E-006 Pa (2.97E-008 mm Hg)
  Log Koa (Koawin est  ): 12.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.758 
       Octanol/air (Koa) model:  0.293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2268 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2525
      Log Koc:  3.402 

 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 = 2.155 (BCF = 143)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.908E+006  hours   (4.128E+005 days)
    Half-Life from Model Lake : 1.081E+008  hours   (4.504E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.016           2.72         1000       
   Water     9.94            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  1.45            1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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