ChemSpider 2D Image | 2-{2-[2-(Allylsulfanyl)-1H-benzimidazol-1-yl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione | C20H15N3O3S

2-{2-[2-(Allylsulfanyl)-1H-benzimidazol-1-yl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC20H15N3O3S
  • Average mass377.416 Da
  • Monoisotopic mass377.083405 Da
  • ChemSpider ID2158690

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-oxo-2-[2-(2-propen-1-ylthio)-1H-benzimidazol-1-yl]ethyl]- [ACD/Index Name]
2-{2-[2-(Allylsulfanyl)-1H-benzimidazol-1-yl]-2-oxoethyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{2-[2-(Allylsulfanyl)-1H-benzimidazol-1-yl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{2-[2-(Allylsulfanyl)-1H-benzimidazol-1-yl]-2-oxoéthyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
112632-96-9 [RN]
2-(2-(2-(allylthio)-1H-benzo[d]imidazol-1-yl)-2-oxoethyl)isoindoline-1,3-dione
2-[2-(2-Allylsulfanyl-benzoimidazol-1-yl)-2-oxo-ethyl]-isoindole-1,3-dione
2-[2-oxo-2-(2-prop-2-enylsulfanylbenzimidazol-1-yl)ethyl]isoindole-1,3-dione
2-{2-[2-(allylthio)-1H-benzimidazol-1-yl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione
2-{2-oxo-2-[2-(prop-2-en-1-ylsulfanyl)-1H-1,3-benzodiazol-1-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/13926018 [DBID]
BIM-0044324.P001 [DBID]
CBMicro_044181 [DBID]
ChemDiv1_004780 [DBID]
EU-0039411 [DBID]
ZINC02283684 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 570.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 298.8±32.9 °C
    Index of Refraction: 1.704
    Molar Refractivity: 105.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 236.87
    ACD/KOC (pH 5.5): 1742.87
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 236.89
    ACD/KOC (pH 7.4): 1743.03
    Polar Surface Area: 98 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 59.0±7.0 dyne/cm
    Molar Volume: 272.2±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-015  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  3.699
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.175E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -11.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5679
   Biowin2 (Non-Linear Model)     :   0.0870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2275
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0959
 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):  1.88E-010 Pa (1.41E-012 mm Hg)
  Log Koa (Koawin est  ): 15.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+004 
       Octanol/air (Koa) model:  594 
   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 = 252.2065 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 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    :  1.279E+004
      Log Koc:  4.107 

 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 = 2.056 (BCF = 113.9)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.962E+010  hours   (1.234E+009 days)
    Half-Life from Model Lake : 3.231E+011  hours   (1.346E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.0368          0.975        1000       
   Water     17              900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  1.49            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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