ChemSpider 2D Image | 2-Chloro-N-[1-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpropyl]benzamide | C20H22ClN3O

2-Chloro-N-[1-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpropyl]benzamide

  • Molecular FormulaC20H22ClN3O
  • Average mass355.861 Da
  • Monoisotopic mass355.145142 Da
  • ChemSpider ID2513336

More details:

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

2-Chlor-N-[1-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpropyl]benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-[1-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpropyl]benzamide [ACD/IUPAC Name]
2-Chloro-N-[1-(5,6-diméthyl-1H-benzimidazol-2-yl)-2-méthylpropyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-[1-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpropyl]- [ACD/Index Name]
2-CHLORO-N-(1-(5,6-DIMETHYL-1H-1,3-BENZIMIDAZOL-2-YL)-2-METHYLPROPYL)BENZENECARBOXAMIDE
2-chloro-N-[1-(5,6-dimethyl-1H-1,3-benzimidazol-2-yl)-2-methylpropyl]benzenecarboxamide
2-chloro-N-[1-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-2-methylpropyl]benzamide
338423-16-8 [RN]
MFCD00244066 [MDL number]

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

Bionet1_001855 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 588.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 309.8±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 103.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 635.60
    ACD/KOC (pH 5.5): 2706.52
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1591.66
    ACD/KOC (pH 7.4): 6777.60
    Polar Surface Area: 58 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 291.3±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-013  (Modified Grain method)
    Subcooled liquid VP: 7.39E-011 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):  0.1994
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.767E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -11.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7152
   Biowin2 (Non-Linear Model)     :   0.4465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0022  (months      )
   Biowin4 (Primary Survey Model) :   3.2373  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1411
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7421
 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):  9.85E-009 Pa (7.39E-011 mm Hg)
  Log Koa (Koawin est  ): 16.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  304 
       Octanol/air (Koa) model:  1.77E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.1891 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.385E+004
      Log Koc:  4.642 

 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 = 3.318 (BCF = 2082)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.958E+010  hours   (8.16E+008 days)
    Half-Life from Model Lake : 2.136E+011  hours   (8.901E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.0036          1.2          1000       
   Water     5.58            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  27.3            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement