ChemSpider 2D Image | ethyl 4-hydroxy-2-methylthio-5-pyrimidinecarboxylate | C8H10N2O3S

ethyl 4-hydroxy-2-methylthio-5-pyrimidinecarboxylate

  • Molecular FormulaC8H10N2O3S
  • Average mass214.242 Da
  • Monoisotopic mass214.041214 Da
  • ChemSpider ID208837

More details:

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

2-(Méthylsulfanyl)-4-oxo-1,4-dihydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Hydroxy-2-(méthylsulfanyl)-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
53554-29-3 [RN]
5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-(methylthio)-4-oxo-, ethyl ester [ACD/Index Name]
5-Pyrimidinecarboxylic acid, 1,6-dihydro-2-(methylthio)-6-oxo-, ethyl ester
5-pyrimidinecarboxylic acid, 4-hydroxy-2-(methylthio)-, ethyl ester [ACD/Index Name]
Ethyl 1,4-dihydro-2-(methylthio)-4-oxopyrimidine-5-carboxylate
Ethyl 1,6-dihydro-2-(methylthio)-6-oxo-5-pyrimidinecarboxylate
Ethyl 2-(methylsulfanyl)-4-oxo-1,4-dihydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl 2-(methylsulfanyl)-4-oxo-1,4-dihydropyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00023234 [DBID]
CCRIS 4693 [DBID]
EU-0009282 [DBID]
NCIOpen2_007256 [DBID]
NSC104155 [DBID]
NSC43816 [DBID]
ZINC00179971 [DBID]
ZINC01686087 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 333.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 155.7±30.7 °C
Index of Refraction: 1.601
Molar Refractivity: 53.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 34.60
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.29
Polar Surface Area: 93 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 156.1±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-009  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  1.428e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2854e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0299
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8117  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9730  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6016
   Biowin6 (MITI Non-Linear Model):   0.5423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2334
 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):  4.8E-005 Pa (3.6E-007 mm Hg)
  Log Koa (Koawin est  ): 12.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0625 
       Octanol/air (Koa) model:  1.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.693 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3096 E-12 cm3/molecule-sec
      Half-Life =     0.656 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.870 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.85
      Log Koc:  1.934 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.801E+010  hours   (2.834E+009 days)
    Half-Life from Model Lake :  7.42E+011  hours   (3.092E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.2e-006        14.3         1000       
   Water     37.5            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr

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