ChemSpider 2D Image | 3-{[2-(1H-Benzimidazol-2-yl)ethyl]sulfanyl}-1-(4-propoxyphenyl)-2,5-pyrrolidinedione | C22H23N3O3S

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

  • Molecular FormulaC22H23N3O3S
  • Average mass409.501 Da
  • Monoisotopic mass409.146027 Da
  • ChemSpider ID2235391

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-propoxyphenyl)- [ACD/Index Name]
3-{[2-(1H-Benzimidazol-2-yl)ethyl]sulfanyl}-1-(4-propoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-{[2-(1H-Benzimidazol-2-yl)ethyl]sulfanyl}-1-(4-propoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-{[2-(1H-Benzimidazol-2-yl)éthyl]sulfanyl}-1-(4-propoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(2-benzimidazol-2-ylethylthio)-1-(4-propoxyphenyl)azolidine-2,5-dione
3-[2-(1H-Benzoimidazol-2-yl)-ethylsulfanyl]-1-(4-propoxy-phenyl)-pyrrolidine-2,5-dione
3-{[2-(1H-benzimidazol-2-yl)ethyl]sulfanyl}-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
3-{[2-(1H-benzimidazol-2-yl)ethyl]thio}-1-(4-propoxyphenyl)-2,5-pyrrolidinedione
3-{[2-(1H-benzimidazol-2-yl)ethyl]thio}-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

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

A3510/0148736 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 747.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 405.7±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 114.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 13.99
ACD/KOC (pH 5.5): 170.17
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.45
ACD/KOC (pH 7.4): 479.91
Polar Surface Area: 101 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 304.6±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-017  (Modified Grain method)
    Subcooled liquid VP: 5.89E-014 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):  3.867
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.654E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7392
   Biowin2 (Non-Linear Model)     :   0.5048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1612  (months      )
   Biowin4 (Primary Survey Model) :   3.2655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1200
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0467
 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):  7.85E-012 Pa (5.89E-014 mm Hg)
  Log Koa (Koawin est  ): 16.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E+005 
       Octanol/air (Koa) model:  1.21E+004 
   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 = 153.0330 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 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    :  1.383E+004
      Log Koc:  4.141 

 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 = 1.860 (BCF = 72.5)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.118E+012  hours   (4.657E+010 days)
    Half-Life from Model Lake : 1.219E+013  hours   (5.081E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.0362          1.68         1000       
   Water     13.5            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 1.79e+003 hr




                    

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