ChemSpider 2D Image | 2-(Ethylsulfanyl)ethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C17H22N2O4S

2-(Ethylsulfanyl)ethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC17H22N2O4S
  • Average mass350.433 Da
  • Monoisotopic mass350.130035 Da
  • ChemSpider ID2130956

More details:

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

2-(Ethylsulfanyl)ethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-(Ethylsulfanyl)ethyl-4-(3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(3-Méthoxyphényl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-(éthylsulfanyl)éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(3-methoxyphenyl)-6-methyl-2-oxo-, 2-(ethylthio)ethyl ester [ACD/Index Name]
2-(ethylsulfanyl)ethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-(ethylthio)ethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
2-(ethylthio)ethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-ethylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
2-ethylthioethyl 6-(3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
304451-64-7 [RN]
More...

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

BAS 04378516 [DBID]
EU-0009142 [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: 501.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 257.1±30.1 °C
    Index of Refraction: 1.550
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.98
    ACD/KOC (pH 5.5): 659.83
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.96
    ACD/KOC (pH 7.4): 659.64
    Polar Surface Area: 102 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 293.6±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-010  (Modified Grain method)
    Subcooled liquid VP: 4.02E-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):  48.03
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.243E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -13.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8868
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3812
   Biowin6 (MITI Non-Linear Model):   0.1503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6766
 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):  5.36E-006 Pa (4.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.56 
       Octanol/air (Koa) model:  5.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.9886 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.223 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): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2196
      Log Koc:  3.342 

 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 = 1.201 (BCF = 15.87)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.243E+012  hours   (1.351E+011 days)
    Half-Life from Model Lake : 3.537E+013  hours   (1.474E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       8.86e-008       1.1          1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement