ChemSpider 2D Image | 1-(3,4-Dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole | C16H14Cl2N2

1-(3,4-Dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole

  • Molecular FormulaC16H14Cl2N2
  • Average mass305.202 Da
  • Monoisotopic mass304.053406 Da
  • ChemSpider ID2222889

More details:






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

1-(3,4-Dichlorbenzyl)-5,6-dimethyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-5,6-diméthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[(3,4-dichlorophenyl)methyl]-5,6-dimethyl- [ACD/Index Name]
09T
1-(3,4-Dichloro-benzyl)-5,6-dimethyl-1H-benzoimidazole
MFCD07357706
PCJBTWVYIQBUCM-UHFFFAOYSA-N

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

ZINC04747684 [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: 474.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.9±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 84.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5183.69
ACD/KOC (pH 5.5): 14128.95
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7749.88
ACD/KOC (pH 7.4): 21123.47
Polar Surface Area: 18 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 237.0±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  0.1104
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.068672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.783E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -4.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3467
   Biowin2 (Non-Linear Model)     :   0.0147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9618  (months      )
   Biowin4 (Primary Survey Model) :   2.9397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1070
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2919
 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):  6.33E-005 Pa (4.75E-007 mm Hg)
  Log Koa (Koawin est  ): 10.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0474 
       Octanol/air (Koa) model:  0.0105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.631 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  0.458 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.4091 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.394E+004
      Log Koc:  4.732 

 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 = 3.822 (BCF = 6644)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2426  hours   (101.1 days)
    Half-Life from Model Lake : 2.661E+004  hours   (1109 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.0262          2.19         1000       
   Water     3.44            1.44e+003    1000       
   Soil      40.3            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 3.63e+003 hr




                    

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