ChemSpider 2D Image | 4-chloro-N-(1,2-dimethyl-5-benzimidazolyl)benzamide | C16H14ClN3O

4-chloro-N-(1,2-dimethyl-5-benzimidazolyl)benzamide

  • Molecular FormulaC16H14ClN3O
  • Average mass299.755 Da
  • Monoisotopic mass299.082550 Da
  • ChemSpider ID825116

More details:






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

4-Chlor-N-(1,2-dimethyl-1H-benzimidazol-5-yl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(1,2-dimethyl-1H-benzimidazol-5-yl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(1,2-diméthyl-1H-benzimidazol-5-yl)benzamide [French] [ACD/IUPAC Name]
4-chloro-N-(1,2-dimethyl-5-benzimidazolyl)benzamide
Benzamide, 4-chloro-N-(1,2-dimethyl-1H-benzimidazol-5-yl)- [ACD/Index Name]
497242-15-6 [RN]
4-Chloro-N-(1,2-dimethyl-1H-benzoimidazol-5-yl)-benzamide
4-chloro-N-(1,2-dimethylbenzimidazol-5-yl)benzamide
AC1LJE5S
AGN-PC-0JYFT2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05022401 [DBID]
ZINC00550061 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 433.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.1±23.2 °C
Index of Refraction: 1.650
Molar Refractivity: 83.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 66.06
ACD/KOC (pH 5.5): 506.47
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 199.63
ACD/KOC (pH 7.4): 1530.60
Polar Surface Area: 47 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 229.7±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-011  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  8.857
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6872
   Biowin2 (Non-Linear Model)     :   0.5012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2011  (months      )
   Biowin4 (Primary Survey Model) :   3.3868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0525
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2534
 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):  7.05E-007 Pa (5.29E-009 mm Hg)
  Log Koa (Koawin est  ): 13.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25 
       Octanol/air (Koa) model:  19.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.0642 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6277
      Log Koc:  3.798 

 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 = 2.134 (BCF = 136.2)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.991E+008  hours   (2.913E+007 days)
    Half-Life from Model Lake : 7.626E+009  hours   (3.178E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.00168         2.16         1000       
   Water     9.05            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.23            1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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