ChemSpider 2D Image | N-{[1-(3,4-Dichlorobenzyl)-1H-benzimidazol-2-yl]methyl}-N-methylacetamide | C18H17Cl2N3O

N-{[1-(3,4-Dichlorobenzyl)-1H-benzimidazol-2-yl]methyl}-N-methylacetamide

  • Molecular FormulaC18H17Cl2N3O
  • Average mass362.253 Da
  • Monoisotopic mass361.074860 Da
  • ChemSpider ID4994787

More details:

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

Acetamide, N-[[1-[(3,4-dichlorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-N-methyl- [ACD/Index Name]
N-[1-(3,4-Dichloro-benzyl)-1H-benzoimidazol-2-ylmethyl]-N-methyl-acetamide
N-{[1-(3,4-Dichlorbenzyl)-1H-benzimidazol-2-yl]methyl}-N-methylacetamid [German] [ACD/IUPAC Name]
N-{[1-(3,4-Dichlorobenzyl)-1H-benzimidazol-2-yl]methyl}-N-methylacetamide [ACD/IUPAC Name]
N-{[1-(3,4-Dichlorobenzyl)-1H-benzimidazol-2-yl]méthyl}-N-méthylacétamide [French] [ACD/IUPAC Name]
N-({1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl}methyl)-N-methylacetamide

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

ASN 13176102 [DBID]
ZINC04943203 [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: 561.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.6±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 98.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1498.49
ACD/KOC (pH 5.5): 6463.51
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1550.45
ACD/KOC (pH 7.4): 6687.63
Polar Surface Area: 38 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 277.3±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-011  (Modified Grain method)
    Subcooled liquid VP: 4.87E-009 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):  1.97
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.154E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -10.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4204
   Biowin2 (Non-Linear Model)     :   0.0300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9312  (months      )
   Biowin4 (Primary Survey Model) :   3.1998  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2797
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3782
 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):  6.49E-007 Pa (4.87E-009 mm Hg)
  Log Koa (Koawin est  ): 14.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62 
       Octanol/air (Koa) model:  219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.8727 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.878E+004
      Log Koc:  4.688 

 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 = 2.387 (BCF = 243.5)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.98E+009  hours   (1.658E+008 days)
    Half-Life from Model Lake : 4.342E+010  hours   (1.809E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000354        2.32         1000       
   Water     8.5             1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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