ChemSpider 2D Image | 2,2'-(5-Chloro-2-oxo-1H-benzimidazole-1,3(2H)-diyl)bis(N-benzylacetamide) | C25H23ClN4O3

2,2'-(5-Chloro-2-oxo-1H-benzimidazole-1,3(2H)-diyl)bis(N-benzylacetamide)

  • Molecular FormulaC25H23ClN4O3
  • Average mass462.928 Da
  • Monoisotopic mass462.145874 Da
  • ChemSpider ID1461363

More details:

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

1H-Benzimidazole-1,3(2H)-diacetamide, 5-chloro-2-oxo-N1,N3-bis(phenylmethyl)- [ACD/Index Name]
2,2'-(5-Chlor-2-oxo-1H-benzimidazol-1,3(2H)-diyl)bis(N-benzylacetamid) [German] [ACD/IUPAC Name]
2,2'-(5-Chloro-2-oxo-1H-benzimidazole-1,3(2H)-diyl)bis(N-benzylacetamide) [ACD/IUPAC Name]
2,2'-(5-Chloro-2-oxo-1H-benzimidazole-1,3(2H)-diyl)bis(N-benzylacétamide) [French] [ACD/IUPAC Name]
2-(5-chloro-2-oxo-3-{[N-benzylcarbamoyl]methyl}(3-hydrobenzimidazolyl))-N-benz ylacetamide
2-(5-chloro-2-oxo-3-{[N-benzylcarbamoyl]methyl}(3-hydrobenzimidazolyl))-N-benzylacetamide
N-benzyl-2-[3-(benzylcarbamoyl-methyl)-5-chloro-2-oxo-2,3-dihydro-benzoimidazol-1-yl]-acetamide
N-BENZYL-2-[3-[2-(BENZYLAMINO)-2-OXOETHYL]-5-CHLORO-2-OXOBENZIMIDAZOL-1-YL]ACETAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 762.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.0±3.0 kJ/mol
Flash Point: 414.9±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 125.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.88
ACD/KOC (pH 5.5): 1076.85
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.88
ACD/KOC (pH 7.4): 1076.85
Polar Surface Area: 82 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 350.5±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-017  (Modified Grain method)
    Subcooled liquid VP: 6.13E-014 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):  4.004
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.404 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.340E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -19.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0922
   Biowin2 (Non-Linear Model)     :   0.9724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9386  (months      )
   Biowin4 (Primary Survey Model) :   3.4999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3226
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0155
 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):  8.17E-012 Pa (6.13E-014 mm Hg)
  Log Koa (Koawin est  ): 22.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E+005 
       Octanol/air (Koa) model:  2.85E+009 
   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 =  93.5318 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.372 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   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    :  4.248E+005
      Log Koc:  5.628 

 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 = 1.544 (BCF = 35)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.367E+017  hours   (3.07E+016 days)
    Half-Life from Model Lake : 8.037E+018  hours   (3.349E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       3.17e-007       2.67         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

Click to predict properties on the Chemicalize site


Advertisement