ChemSpider 2D Image | 4-Chloro-N-(1-propyl-1H-benzimidazol-2-yl)benzamide | C17H16ClN3O

4-Chloro-N-(1-propyl-1H-benzimidazol-2-yl)benzamide

  • Molecular FormulaC17H16ClN3O
  • Average mass313.781 Da
  • Monoisotopic mass313.098175 Da
  • ChemSpider ID767185

More details:

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

4-Chlor-N-(1-propyl-1H-benzimidazol-2-yl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(1-propyl-1H-benzimidazol-2-yl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(1-propyl-1H-benzimidazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-(1-propyl-1H-benzimidazol-2-yl)- [ACD/Index Name]
342383-69-1 [RN]
4-chloro-N-(1-propyl-1,3-benzodiazol-2-yl)benzamide
4-chloro-N-(1-propyl-1H-1,3-benzodiazol-2-yl)benzamide
4-Chloro-N-(1-propyl-1H-benzoimidazol-2-yl)-benzamide
4-chloro-N-(1-propylbenzimidazol-2-yl)benzamide

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

BIM-0007759.P001 [DBID]
CBMicro_007979 [DBID]
ZINC00448012 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.637
    Molar Refractivity: 88.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 774.91
    ACD/KOC (pH 5.5): 3742.29
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1037.77
    ACD/KOC (pH 7.4): 5011.74
    Polar Surface Area: 47 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 246.7±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  1.037
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.450E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -10.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6259
   Biowin2 (Non-Linear Model)     :   0.3162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2449  (months      )
   Biowin4 (Primary Survey Model) :   3.4351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0764
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9251
 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):  3.56E-007 Pa (2.67E-009 mm Hg)
  Log Koa (Koawin est  ): 14.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7153 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.381E+004
      Log Koc:  4.140 

 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 = 2.900 (BCF = 794)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.47E+008  hours   (1.863E+007 days)
    Half-Life from Model Lake : 4.877E+009  hours   (2.032E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.00428         1.26         1000       
   Water     7.75            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  11.6            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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