ChemSpider 2D Image | Ethyl 2-(2-(methylthio)-6-oxo-1,6-dihydropyrimidin-5-yl)acetate | C9H12N2O3S

Ethyl 2-(2-(methylthio)-6-oxo-1,6-dihydropyrimidin-5-yl)acetate

  • Molecular FormulaC9H12N2O3S
  • Average mass228.268 Da
  • Monoisotopic mass228.056870 Da
  • ChemSpider ID260964

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

[2-(Méthylsulfanyl)-4-oxo-1,4-dihydro-5-pyrimidinyl]acétate d'éthyle [French] [ACD/IUPAC Name]
29571-44-6 [RN]
5-Pyrimidineacetic acid, 3,4-dihydro-2-(methylthio)-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl [2-(methylsulfanyl)-4-oxo-1,4-dihydro-5-pyrimidinyl]acetate [ACD/IUPAC Name]
Ethyl 2-(2-(methylthio)-6-oxo-1,6-dihydropyrimidin-5-yl)acetate
Ethyl-[2-(methylsulfanyl)-4-oxo-1,4-dihydro-5-pyrimidinyl]acetat [German] [ACD/IUPAC Name]
(2-Methylsulfanyl-6-oxo-1,6-dihydro-pyrimidin-5-yl)-acetic acid ethyl ester
(4-Hydroxy-2-methylsulfanyl-pyrimidin-5-yl)-acetic acid ethyl ester
[29571-44-6] [RN]
1256360-47-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC165311 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.590
    Molar Refractivity: 58.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.64
    ACD/KOC (pH 5.5): 49.40
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.31
    Polar Surface Area: 93 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 172.2±7.0 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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-007 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):  4580
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -11.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0232
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7807  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6093
   Biowin6 (MITI Non-Linear Model):   0.5484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2594
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 12.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4610 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.510 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.1
      Log Koc:  2.191 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.967E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.783  days   
  Kb Half-Life at pH 7:       1.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.826E+010  hours   (1.178E+009 days)
    Half-Life from Model Lake : 3.083E+011  hours   (1.285E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.08e-006       6.57         1000       
   Water     34.8            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 608 hr

    Click to predict properties on the Chemicalize site


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