ChemSpider 2D Image | 3-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione | C18H19N3O3S

3-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC18H19N3O3S
  • Average mass357.427 Da
  • Monoisotopic mass357.114716 Da
  • ChemSpider ID2192356

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

2,5-Pyrrolidinedione, 3-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-(4-ethoxyphenyl)- [ACD/Index Name]
3-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-1-(4-ethoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[(4,6-Diméthyl-2-pyrimidinyl)sulfanyl]-1-(4-éthoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
3-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-1-(4-ethoxy-phenyl)-pyrrolidine-2,5-dione
3-(4,6-dimethylpyrimidin-2-ylthio)-1-(4-ethoxyphenyl)azolidine-2,5-dione
3-(4,6-dimethylpyrimidin-2-ylthio)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
3-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-(4-ethoxyphenyl)-2,5-pyrrolidinedione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03787293 [DBID]
MLS000112875 [DBID]
SMR000108783 [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: 633.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.7±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 95.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.88
    ACD/KOC (pH 5.5): 216.81
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.88
    ACD/KOC (pH 7.4): 216.82
    Polar Surface Area: 98 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 65.6±5.0 dyne/cm
    Molar Volume: 267.6±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-012  (Modified Grain method)
    Subcooled liquid VP: 4.72E-010 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):  109.1
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.406E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -10.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8186
   Biowin2 (Non-Linear Model)     :   0.7918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2015  (months      )
   Biowin4 (Primary Survey Model) :   3.2721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0500
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3407
 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):  6.29E-008 Pa (4.72E-010 mm Hg)
  Log Koa (Koawin est  ): 12.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.7 
       Octanol/air (Koa) model:  1.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8759 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  960.4
      Log Koc:  2.982 

 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 = 0.841 (BCF = 6.937)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.973E+009  hours   (8.221E+007 days)
    Half-Life from Model Lake : 2.152E+010  hours   (8.969E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0115          4.44         1000       
   Water     23.6            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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