ChemSpider 2D Image | 5-Amino-4-(1H-benzimidazol-2-yl)-1-(3,4-dichlorophenyl)-1,2-dihydro-3H-pyrrol-3-one | C17H12Cl2N4O

5-Amino-4-(1H-benzimidazol-2-yl)-1-(3,4-dichlorophenyl)-1,2-dihydro-3H-pyrrol-3-one

  • Molecular FormulaC17H12Cl2N4O
  • Average mass359.209 Da
  • Monoisotopic mass358.038818 Da
  • ChemSpider ID5774682

More details:

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

3H-Pyrrol-3-one, 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,4-dichlorophenyl)-1,2-dihydro- [ACD/Index Name]
5-Amino-4-(1H-benzimidazol-2-yl)-1-(3,4-dichlorophenyl)-1,2-dihydro-3H-pyrrol-3-one [ACD/IUPAC Name]
5-Amino-4-(1H-benzimidazol-2-yl)-1-(3,4-dichlorophényl)-1,2-dihydro-3H-pyrrol-3-one [French] [ACD/IUPAC Name]
5-Amino-4-(1H-benzimidazol-2-yl)-1-(3,4-dichlorphenyl)-1,2-dihydro-3H-pyrrol-3-on [German] [ACD/IUPAC Name]
2-amino-3-benzimidazol-2-yl-1-(3,4-dichlorophenyl)-2-pyrrolin-4-one
459138-10-4 [RN]
5-amino-4-(1H-benzimidazol-2-yl)-1-(3,4-dichlorophenyl)-2H-pyrrol-3-one
5-Amino-4-(1H-benzoimidazol-2-yl)-1-(3,4-dichloro-phenyl)-1,2-dihydro-pyrrol-3-one

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

ZINC05012153 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 568.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 297.8±32.9 °C
Index of Refraction: 1.752
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 71.54
ACD/KOC (pH 5.5): 659.81
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.31
ACD/KOC (pH 7.4): 980.53
Polar Surface Area: 75 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 77.6±3.0 dyne/cm
Molar Volume: 231.1±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-013  (Modified Grain method)
    Subcooled liquid VP: 1.74E-010 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):  83.4
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  381.93 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.281E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -11.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1671
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7393  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7319  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2007
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0459
 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):  2.32E-008 Pa (1.74E-010 mm Hg)
  Log Koa (Koawin est  ): 15.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  256 
   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 =  97.2052 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.320 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  2501
      Log Koc:  3.398 

 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 = 1.845 (BCF = 70.05)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.317E+010  hours   (9.653E+008 days)
    Half-Life from Model Lake : 2.527E+011  hours   (1.053E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000759        2.2          1000       
   Water     5.43            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.349           3.89e+004    0          
     Persistence Time: 7.08e+003 hr

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