ChemSpider 2D Image | 2-[2-(1-Allyl-5-oxo-3-pyrrolidinyl)-1H-benzimidazol-1-yl]-N-isopropyl-N-phenylacetamide | C25H28N4O2

2-[2-(1-Allyl-5-oxo-3-pyrrolidinyl)-1H-benzimidazol-1-yl]-N-isopropyl-N-phenylacetamide

  • Molecular FormulaC25H28N4O2
  • Average mass416.515 Da
  • Monoisotopic mass416.221222 Da
  • ChemSpider ID3941533

More details:

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

1H-Benzimidazole-1-acetamide, N-(1-methylethyl)-2-[5-oxo-1-(2-propen-1-yl)-3-pyrrolidinyl]-N-phenyl- [ACD/Index Name]
2-[2-(1-Allyl-5-oxo-3-pyrrolidinyl)-1H-benzimidazol-1-yl]-N-isopropyl-N-phenylacetamid [German] [ACD/IUPAC Name]
2-[2-(1-Allyl-5-oxo-3-pyrrolidinyl)-1H-benzimidazol-1-yl]-N-isopropyl-N-phenylacetamide [ACD/IUPAC Name]
2-[2-(1-Allyl-5-oxo-3-pyrrolidinyl)-1H-benzimidazol-1-yl]-N-isopropyl-N-phénylacétamide [French] [ACD/IUPAC Name]
2-[2-(1-Allyl-5-oxopyrrolidin-3-yl)-1H-benzimidazol-1-yl]-N-isopropyl-N-phenylacetamide
2-(2-(1-allyl-5-oxopyrrolidin-3-yl)-1H-benzo[d]imidazol-1-yl)-N-isopropyl-N-phenylacetamide
2-[2-(1-Allyl-5-oxo-pyrrolidin-3-yl)-benzoimidazol-1-yl]-N-isopropyl-N-phenyl-acetamide
2-[2-(5-oxo-1-prop-2-enylpyrrolidin-3-yl)benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
2-{2-[5-oxo-1-(prop-2-en-1-yl)pyrrolidin-3-yl]-1H-1,3-benzodiazol-1-yl}-N-phenyl-N-(propan-2-yl)acetamide
2-{2-[5-oxo-1-(prop-2-en-1-yl)pyrrolidin-3-yl]-1H-benzimidazol-1-yl}-N-phenyl-N-(propan-2-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13174634 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 638.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 339.8±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 123.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 114.42
ACD/KOC (pH 5.5): 1025.45
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.30
ACD/KOC (pH 7.4): 1060.25
Polar Surface Area: 58 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 349.7±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-015  (Modified Grain method)
    Subcooled liquid VP: 6.13E-012 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):  1.414
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.771E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -12.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1523
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1174  (months      )
   Biowin4 (Primary Survey Model) :   3.5940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1026
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7553
 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-010 Pa (6.13E-012 mm Hg)
  Log Koa (Koawin est  ): 15.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E+003 
       Octanol/air (Koa) model:  1.59E+003 
   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 = 161.4657 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  7.194E+004
      Log Koc:  4.857 

 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 = 2.215 (BCF = 164)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.128E+010  hours   (2.137E+009 days)
    Half-Life from Model Lake : 5.595E+011  hours   (2.331E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0174          1.49         1000       
   Water     10.9            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  1.94            1.3e+004     0          
     Persistence Time: 2.2e+003 hr

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