ChemSpider 2D Image | N-[4-(1H-Benzimidazol-2-yl)phenyl]-3-chloro-4-ethoxybenzamide | C22H18ClN3O2

N-[4-(1H-Benzimidazol-2-yl)phenyl]-3-chloro-4-ethoxybenzamide

  • Molecular FormulaC22H18ClN3O2
  • Average mass391.850 Da
  • Monoisotopic mass391.108765 Da
  • ChemSpider ID1131477

More details:






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

Benzamide, N-[4-(1H-benzimidazol-2-yl)phenyl]-3-chloro-4-ethoxy- [ACD/Index Name]
N-[4-(1H-Benzimidazol-2-yl)phenyl]-3-chlor-4-ethoxybenzamid [German] [ACD/IUPAC Name]
N-[4-(1H-Benzimidazol-2-yl)phenyl]-3-chloro-4-ethoxybenzamide [ACD/IUPAC Name]
N-[4-(1H-Benzimidazol-2-yl)phényl]-3-chloro-4-éthoxybenzamide [French] [ACD/IUPAC Name]
N-[4-(1H-Benzoimidazol-2-yl)-phenyl]-3-chloro-4-ethoxy-benzamide

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

EU-0071089 [DBID]
ZINC01188167 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2666.97
ACD/KOC (pH 5.5): 8500.81
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4457.58
ACD/KOC (pH 7.4): 14208.27
Polar Surface Area: 67 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 291.7±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-016  (Modified Grain method)
    Subcooled liquid VP: 6.53E-013 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):  0.2153
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.511E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -13.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7206
   Biowin2 (Non-Linear Model)     :   0.5911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0143  (months      )
   Biowin4 (Primary Survey Model) :   3.3996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0146
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0594
 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):  8.71E-011 Pa (6.53E-013 mm Hg)
  Log Koa (Koawin est  ): 18.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+004 
       Octanol/air (Koa) model:  1.35E+006 
   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 =  83.3079 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.541 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    :  1.943E+004
      Log Koc:  4.288 

 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 = 3.090 (BCF = 1230)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.124E+012  hours   (1.302E+011 days)
    Half-Life from Model Lake : 3.408E+013  hours   (1.42E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.00412         3.08         1000       
   Water     6.64            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  17              1.3e+004     0          
     Persistence Time: 3.29e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement