ChemSpider 2D Image | 2-(Methylsulfanyl)ethyl 4-[2-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C22H24N2O4S

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

  • Molecular FormulaC22H24N2O4S
  • Average mass412.502 Da
  • Monoisotopic mass412.145691 Da
  • ChemSpider ID2130434

More details:

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

2-(Methylsulfanyl)ethyl 4-[2-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-(Methylsulfanyl)ethyl-4-[2-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-[2-(Benzyloxy)phényl]-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-(méthylsulfanyl)éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-[2-(phenylmethoxy)phenyl]-, 2-(methylthio)ethyl ester [ACD/Index Name]
2-(methylsulfanyl)ethyl 4-[2-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-(methylthio)ethyl 4-(2-(benzyloxy)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-(methylthio)ethyl 4-[2-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
2-(methylthio)ethyl 4-[2-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-methylsulfanylethyl 6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
2-methylthioethyl 4-methyl-2-oxo-6-[2-(phenylmethoxy)phenyl]-1,3,6-trihydropyrimidine-5-carboxylate
More...

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

A1848/0077763 [DBID]
AG-205/11867027 [DBID]
BAS 00915467 [DBID]
ChemDiv1_002077 [DBID]
EU-0069780 [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: 570.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.0±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 113.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1571.57
    ACD/KOC (pH 5.5): 6753.56
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1571.08
    ACD/KOC (pH 7.4): 6751.44
    Polar Surface Area: 102 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 337.8±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-012  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  1.826
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.223E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -15.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9853
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1321
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4638
 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):  7.52E-008 Pa (5.64E-010 mm Hg)
  Log Koa (Koawin est  ): 18.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.9 
       Octanol/air (Koa) model:  1.4E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1695 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.888E+004
      Log Koc:  4.689 

 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 = 2.137 (BCF = 137.2)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.772E+013  hours   (2.405E+012 days)
    Half-Life from Model Lake : 6.297E+014  hours   (2.624E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       3.88e-007       1.22         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement