ChemSpider 2D Image | Ethyl 4-methyl-2-(methylthio)pyrimidine-5-carboxylate | C9H12N2O2S

Ethyl 4-methyl-2-(methylthio)pyrimidine-5-carboxylate

  • Molecular FormulaC9H12N2O2S
  • Average mass212.269 Da
  • Monoisotopic mass212.061951 Da
  • ChemSpider ID163597

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

4-Méthyl-2-(méthylsulfanyl)-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-methyl-2-(methylthio)-, ethyl ester [ACD/Index Name]
7234-25-5 [RN]
Ethyl 4-methyl-2-(methylsulfanyl)-5-pyrimidinecarboxylate [ACD/IUPAC Name]
ethyl 4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxylate
Ethyl 4-methyl-2-(methylthio)pyrimidine-5-carboxylate
Ethyl-4-methyl-2-(methylsulfanyl)-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
MFCD08457402 [MDL number]
[7234-25-5] [RN]
1-Heptanol [ACD/Index Name] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 322.1±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±3.0 kJ/mol
    Flash Point: 148.6±22.3 °C
    Index of Refraction: 1.547
    Molar Refractivity: 55.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.11
    ACD/KOC (pH 5.5): 298.29
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.11
    ACD/KOC (pH 7.4): 298.29
    Polar Surface Area: 77 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 52.2±5.0 dyne/cm
    Molar Volume: 174.6±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000201  (Modified Grain method)
    Subcooled liquid VP: 0.00105 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):  807.4
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.953E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -5.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8753
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7954  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5243
   Biowin6 (MITI Non-Linear Model):   0.4353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4076
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.14 Pa (0.00105 mm Hg)
  Log Koa (Koawin est  ): 7.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-005 
       Octanol/air (Koa) model:  1.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000773 
       Mackay model           :  0.00171 
       Octanol/air (Koa) model:  0.0014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8976 E-12 cm3/molecule-sec
      Half-Life =     3.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.2
      Log Koc:  1.904 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.806 (BCF = 6.4)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.734E+004  hours   (1139 days)
    Half-Life from Model Lake : 2.984E+005  hours   (1.243E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.524           88.6         1000       
   Water     24.2            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.082           3.24e+003    0          
     Persistence Time: 655 hr

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