ChemSpider 2D Image | 2-(Ethylsulfanyl)ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C17H19F3N2O4S

2-(Ethylsulfanyl)ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC17H19F3N2O4S
  • Average mass404.404 Da
  • Monoisotopic mass404.101776 Da
  • ChemSpider ID2503038

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

2-(Ethylsulfanyl)ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-(Ethylsulfanyl)ethyl-6-methyl-2-oxo-4-[4-(trifluormethoxy)phenyl]-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-, 2-(ethylthio)ethyl ester [ACD/Index Name]
6-Méthyl-2-oxo-4-[4-(trifluorométhoxy)phényl]-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-(éthylsulfanyl)éthyle [French] [ACD/IUPAC Name]
2-(ethylsulfanyl)ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-(ethylthio)ethyl 6-methyl-2-oxo-4-(4-(trifluoromethoxy)phenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-(ethylthio)ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
2-(ethylthio)ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-ethylsulfanylethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
2-ethylthioethyl 4-methyl-2-oxo-6-[4-(trifluoromethoxy)phenyl]-1,3,6-trihydropyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2648/0112808 [DBID]
EU-0086217 [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: 474.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 240.6±28.7 °C
    Index of Refraction: 1.518
    Molar Refractivity: 94.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 225.75
    ACD/KOC (pH 5.5): 1683.95
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 225.60
    ACD/KOC (pH 7.4): 1682.87
    Polar Surface Area: 102 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 310.0±3.0 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):  485.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-010  (Modified Grain method)
    Subcooled liquid VP: 6.46E-008 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):  3.358
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -12.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3407
   Biowin2 (Non-Linear Model)     :   0.1115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8746  (months      )
   Biowin4 (Primary Survey Model) :   3.2960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2723
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7561
 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):  8.61E-006 Pa (6.46E-008 mm Hg)
  Log Koa (Koawin est  ): 16.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.348 
       Octanol/air (Koa) model:  6.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0188 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.667 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8936
      Log Koc:  3.951 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.944 (BCF = 87.94)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.426E+011  hours   (1.844E+010 days)
    Half-Life from Model Lake : 4.829E+012  hours   (2.012E+011 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       2.53e-007       1.26         1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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