ChemSpider 2D Image | Ethyl (4-hydroxy-2-sulfanylpyrimidin-5-yl)acetate | C8H10N2O3S

Ethyl (4-hydroxy-2-sulfanylpyrimidin-5-yl)acetate

  • Molecular FormulaC8H10N2O3S
  • Average mass214.242 Da
  • Monoisotopic mass214.041214 Da
  • ChemSpider ID2892945

More details:

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

(4-Oxo-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)acétate d'éthyle [French] [ACD/IUPAC Name]
29571-39-9 [RN]
5-Pyrimidineacetic acid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-, ethyl ester [ACD/Index Name]
Ethyl (4-hydroxy-2-sulfanylpyrimidin-5-yl)acetate
Ethyl (4-oxo-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetate [ACD/IUPAC Name]
ethyl 2-(4-hydroxy-2-mercaptopyrimidin-5-yl)acetate
Ethyl-(4-oxo-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetat [German] [ACD/IUPAC Name]
(2-Mercapto-6-oxo-1,6-dihydro-pyrimidin-5-yl)-acetic acid ethyl ester
(4-Hydroxy-2-mercapto-pyrimidin-5-yl)-acetic acid ethyl ester
1,3-Diaza-5,6-dedihydrocyclohexan-4-one-2-thione-5-aceticacid, ethyl(ester)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC123141 [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: 393.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 191.5±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.57
ACD/LogD (pH 5.5): -2.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 156.2±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-008  (Modified Grain method)
    Subcooled liquid VP: 9.67E-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):  1722
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6633.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.503E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -10.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2400
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7575  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1785  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7772
   Biowin6 (MITI Non-Linear Model):   0.8124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2289
 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):  0.000129 Pa (9.67E-007 mm Hg)
  Log Koa (Koawin est  ): 10.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  0.00308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7002 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.447 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): 0.554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.201E+008  hours   (1.75E+007 days)
    Half-Life from Model Lake : 4.583E+009  hours   (1.909E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000102        2.58         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

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