ChemSpider 2D Image | 2-(Ethylsulfanyl)ethyl 6-methyl-4-(3-methylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C17H22N2O3S

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

  • Molecular FormulaC17H22N2O3S
  • Average mass334.433 Da
  • Monoisotopic mass334.135101 Da
  • ChemSpider ID487379

More details:

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

2-(Ethylsulfanyl)ethyl 6-methyl-4-(3-methylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-(Ethylsulfanyl)ethyl-6-methyl-4-(3-methylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-(3-methylphenyl)-2-oxo-, 2-(ethylthio)ethyl ester [ACD/Index Name]
6-Méthyl-4-(3-méthylphényl)-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-(éthylsulfanyl)éthyle [French] [ACD/IUPAC Name]
2-(ethylsulfanyl)ethyl 6-methyl-4-(3-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-(ethylthio)ethyl 6-methyl-2-oxo-4-(m-tolyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-(ethylthio)ethyl 6-methyl-4-(3-methylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
2-(ethylthio)ethyl 6-methyl-4-(3-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-ethylthioethyl 4-methyl-6-(3-methylphenyl)-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
402516-06-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2775/0117506 [DBID]
AG-205/41006166 [DBID]
EU-0078966 [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: 484.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 246.8±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.97
ACD/KOC (pH 5.5): 1521.81
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.93
ACD/KOC (pH 7.4): 1521.51
Polar Surface Area: 93 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 285.8±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 8.09E-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):  23.95
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -12.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8172
   Biowin2 (Non-Linear Model)     :   0.9486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2746
   Biowin6 (MITI Non-Linear Model):   0.0907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2064
 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):  1.08E-005 Pa (8.09E-008 mm Hg)
  Log Koa (Koawin est  ): 15.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.278 
       Octanol/air (Koa) model:  809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3539 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.964 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): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4996
      Log Koc:  3.699 

 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 = 1.560 (BCF = 36.28)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+011  hours   (7.07E+009 days)
    Half-Life from Model Lake : 1.851E+012  hours   (7.713E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       7.66e-007       1.33         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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