ChemSpider 2D Image | 5-(Dimethyl-lambda~4~-sulfanylidene)-1-(4-methylpentyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C12H20N2O3S

5-(Dimethyl-λ4-sulfanylidene)-1-(4-methylpentyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC12H20N2O3S
  • Average mass272.364 Da
  • Monoisotopic mass272.119476 Da
  • ChemSpider ID3105385

More details:

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

5-(Dimethyl-λ4-sulfanyliden)-1-(4-methylpentyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-(Dimethyl-λ4-sulfanylidene)-1-(4-methylpentyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-(Diméthyl-λ4-sulfanylidène)-1-(4-méthylpentyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
Sulfur, dimethyl[tetrahydro-1-(4-methylpentyl)-2,4,6-trioxo-5(2H)-pyrimidinylidene]- [ACD/Index Name]
1092690-69-1 [RN]
5-(dimethylsulfonio)-4-hydroxy-1-(4-methylpentyl)-2,6-dioxo-1,2,5,6-tetrahydropyrimidin-5-ide
5-(dimethyl-λ4-sulfanylidene)-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione

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

A2848/0120181 [DBID]
ZINC05163147 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.563
    Molar Refractivity: 71.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.08
    ACD/LogD (pH 5.5): -1.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 86 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 53.8±5.0 dyne/cm
    Molar Volume: 220.5±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-009 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):  56.82
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.147E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -12.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6179
   Biowin2 (Non-Linear Model)     :   0.2976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0011
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4299
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 14.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3786 E-12 cm3/molecule-sec
      Half-Life =     0.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.927 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    :  245.3
      Log Koc:  2.390 

 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 = 1.549 (BCF = 35.36)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.473E+010  hours   (1.864E+009 days)
    Half-Life from Model Lake :  4.88E+011  hours   (2.033E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.000232        17.9         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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