ChemSpider 2D Image | 1-Isopropenyl-3-[(3-methyl-2-quinoxalinyl)methyl]-1,3-dihydro-2H-benzimidazol-2-one | C20H18N4O

1-Isopropenyl-3-[(3-methyl-2-quinoxalinyl)methyl]-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC20H18N4O
  • Average mass330.383 Da
  • Monoisotopic mass330.148071 Da
  • ChemSpider ID4465980

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

1-Isopropenyl-3-[(3-methyl-2-chinoxalinyl)methyl]-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1-Isopropenyl-3-[(3-methyl-2-quinoxalinyl)methyl]-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-Isopropényl-3-[(3-méthyl-2-quinoxalinyl)méthyl]-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1,3-dihydro-1-(1-methylethenyl)-3-[(3-methyl-2-quinoxalinyl)methyl]- [ACD/Index Name]
1-[(3-methylquinoxalin-2-yl)methyl]-3-(1-methylvinyl)-3-hydrobenzimidazol-2-one
1-[(3-methylquinoxalin-2-yl)methyl]-3-(prop-1-en-2-yl)-1,3-dihydro-2H-benzimidazol-2-one
1-[(3-methylquinoxalin-2-yl)methyl]-3-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
1-[(3-methylquinoxalin-2-yl)methyl]-3-prop-1-en-2-ylbenzimidazol-2-one
1-isopropenyl-3-[(3-methylquinoxalin-2-yl)methyl]-1,3-dihydro-2H-benzimidazol-2-one
893770-60-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4087/0174241 [DBID]
ZINC04784290 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 496.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.2±31.5 °C
    Index of Refraction: 1.684
    Molar Refractivity: 97.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 261.68
    ACD/KOC (pH 5.5): 1871.68
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 261.70
    ACD/KOC (pH 7.4): 1871.82
    Polar Surface Area: 49 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 257.8±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-010  (Modified Grain method)
    Subcooled liquid VP: 4.19E-008 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):  5.212
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.878E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -9.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6449
   Biowin2 (Non-Linear Model)     :   0.2487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2065
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5331
 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):  5.59E-006 Pa (4.19E-008 mm Hg)
  Log Koa (Koawin est  ): 13.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  12.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6619 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.693 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.326E+004
      Log Koc:  4.123 

 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 = 2.179 (BCF = 150.9)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.884E+008  hours   (1.618E+007 days)
    Half-Life from Model Lake : 4.237E+009  hours   (1.765E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.000603        4.4          1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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