ChemSpider 2D Image | 3-{[2-(1H-Benzimidazol-2-yl)ethyl]sulfanyl}-1-(4-methoxyphenyl)-2,5-pyrrolidinedione | C20H19N3O3S

3-{[2-(1H-Benzimidazol-2-yl)ethyl]sulfanyl}-1-(4-methoxyphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC20H19N3O3S
  • Average mass381.448 Da
  • Monoisotopic mass381.114716 Da
  • ChemSpider ID2233395

More details:

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

2,5-Pyrrolidinedione, 3-[[2-(1H-benzimidazol-2-yl)ethyl]thio]-1-(4-methoxyphenyl)- [ACD/Index Name]
3-{[2-(1H-Benzimidazol-2-yl)ethyl]sulfanyl}-1-(4-methoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-{[2-(1H-Benzimidazol-2-yl)ethyl]sulfanyl}-1-(4-methoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-{[2-(1H-Benzimidazol-2-yl)éthyl]sulfanyl}-1-(4-méthoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(2-benzimidazol-2-ylethylthio)-1-(4-methoxyphenyl)azolidine-2,5-dione
3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
3-[2-(1H-Benzoimidazol-2-yl)-ethylsulfanyl]-1-(4-methoxy-phenyl)-pyrrolidine-2,5-dione
3-{[2-(1H-benzimidazol-2-yl)ethyl]sulfanyl}-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
3-{[2-(1H-benzimidazol-2-yl)ethyl]thio}-1-(4-methoxyphenyl)-2,5-pyrrolidinedione
3-{[2-(1H-benzimidazol-2-yl)ethyl]thio}-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3571/0151516 [DBID]
MLS000582146 [DBID]
SMR000200354 [DBID]
ZINC01123601 [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: 747.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.0±3.0 kJ/mol
    Flash Point: 406.0±32.9 °C
    Index of Refraction: 1.697
    Molar Refractivity: 105.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 6.06
    ACD/KOC (pH 5.5): 93.51
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.09
    ACD/KOC (pH 7.4): 263.71
    Polar Surface Area: 101 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 73.0±5.0 dyne/cm
    Molar Volume: 272.3±5.0 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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-016  (Modified Grain method)
    Subcooled liquid VP: 2.47E-013 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):  39.78
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.422E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -13.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7525
   Biowin2 (Non-Linear Model)     :   0.6029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2232  (months      )
   Biowin4 (Primary Survey Model) :   3.3060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1354
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0053
 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):  3.29E-011 Pa (2.47E-013 mm Hg)
  Log Koa (Koawin est  ): 15.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E+004 
       Octanol/air (Koa) model:  2.19E+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 = 143.4185 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4066
      Log Koc:  3.609 

 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 = 1.104 (BCF = 12.71)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.906E+012  hours   (7.941E+010 days)
    Half-Life from Model Lake : 2.079E+013  hours   (8.663E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.0201          1.79         1000       
   Water     18.7            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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