ChemSpider 2D Image | 1,3-Dimethyl-5-({5-[(4-methylphenyl)sulfanyl]-2-furyl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C18H16N2O4S

1,3-Dimethyl-5-({5-[(4-methylphenyl)sulfanyl]-2-furyl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC18H16N2O4S
  • Average mass356.396 Da
  • Monoisotopic mass356.083069 Da
  • ChemSpider ID1138501

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

1,3-Dimethyl-5-({5-[(4-methylphenyl)sulfanyl]-2-furyl}methylen)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
1,3-Dimethyl-5-({5-[(4-methylphenyl)sulfanyl]-2-furyl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1,3-Diméthyl-5-({5-[(4-méthylphényl)sulfanyl]-2-furyl}méthylène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
1,3-Dimethyl-5-({5-[(4-methylphenyl)sulfanyl]-2-furyl}methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-[[5-[(4-methylphenyl)thio]-2-furanyl]methylene]- [ACD/Index Name]
1,3-dimethyl-5-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
1,3-dimethyl-5-({5-[(4-methylphenyl)thio]-2-furyl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
1,3-Dimethyl-5-(5-p-tolylsulfanyl-furan-2-ylmethylene)-pyrimidine-2,4,6-trione
1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
1,3-dimethyl-5-[[5-(p-tolylthio)-2-furyl]methylene]barbituric acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0008779.P001 [DBID]
CBMicro_008812 [DBID]
ZINC01201247 [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: 513.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.4±32.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 94.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 59.14
    ACD/KOC (pH 5.5): 645.53
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 59.14
    ACD/KOC (pH 7.4): 645.53
    Polar Surface Area: 96 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 65.7±5.0 dyne/cm
    Molar Volume: 254.5±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-013  (Modified Grain method)
    Subcooled liquid VP: 6.01E-011 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):  6.694
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -14.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6325
   Biowin2 (Non-Linear Model)     :   0.1862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2504
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3409
 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):  8.01E-009 Pa (6.01E-011 mm Hg)
  Log Koa (Koawin est  ): 18.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  374 
       Octanol/air (Koa) model:  3.03E+005 
   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 = 213.8965 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.375E+004
      Log Koc:  4.138 

 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 = 1.940 (BCF = 87.04)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.07E+013  hours   (8.624E+011 days)
    Half-Life from Model Lake : 2.258E+014  hours   (9.408E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       1.05e-005       1.1          1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.72            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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