ChemSpider 2D Image | 1-(3,4-Dichlorophenyl)-3-[(4-methyl-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione | C15H11Cl2N3O2S

1-(3,4-Dichlorophenyl)-3-[(4-methyl-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione

  • Molecular FormulaC15H11Cl2N3O2S
  • Average mass368.238 Da
  • Monoisotopic mass366.994904 Da
  • ChemSpider ID2401379

More details:

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

1-(3,4-Dichlorophenyl)-3-[(4-methyl-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(3,4-Dichlorophényl)-3-[(4-méthyl-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(3,4-dichlorophenyl)-3-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
1-(3,4-Dichlorphenyl)-3-[(4-methyl-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(3,4-dichlorophenyl)-3-[(4-methyl-2-pyrimidinyl)thio]- [ACD/Index Name]
1-(3,4-dichlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
1-(3,4-Dichloro-phenyl)-3-(4-methyl-pyrimidin-2-ylsulfanyl)-pyrrolidine-2,5-dione
1-(3,4-dichlorophenyl)-3-[(4-methyl-2-pyrimidinyl)thio]-2,5-pyrrolidinedione
433952-30-8 [RN]

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

BAS 04085483 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 653.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 349.2±31.5 °C
    Index of Refraction: 1.689
    Molar Refractivity: 89.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.59
    ACD/KOC (pH 5.5): 812.77
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.59
    ACD/KOC (pH 7.4): 812.78
    Polar Surface Area: 88 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 77.4±5.0 dyne/cm
    Molar Volume: 235.6±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-012  (Modified Grain method)
    Subcooled liquid VP: 8.29E-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):  67.16
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.799E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -9.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2621
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8974  (months      )
   Biowin4 (Primary Survey Model) :   2.9172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2563
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8979
 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):  1.11E-007 Pa (8.29E-010 mm Hg)
  Log Koa (Koawin est  ): 12.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.1 
       Octanol/air (Koa) model:  0.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6328 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1209
      Log Koc:  3.083 

 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 = 0.972 (BCF = 9.372)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.165E+008  hours   (1.319E+007 days)
    Half-Life from Model Lake : 3.453E+009  hours   (1.439E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.0328          7.01         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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