ChemSpider 2D Image | (4S)-2-Oxo-6-thioxohexahydro-4-pyrimidinecarboxylic acid | C5H6N2O3S

(4S)-2-Oxo-6-thioxohexahydro-4-pyrimidinecarboxylic acid

  • Molecular FormulaC5H6N2O3S
  • Average mass174.178 Da
  • Monoisotopic mass174.009918 Da
  • ChemSpider ID2300872
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4S)-2-Oxo-6-thioxohexahydro-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
(4S)-2-Oxo-6-thioxohexahydro-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
4-Pyrimidinecarboxylic acid, hexahydro-2-oxo-6-thioxo-, (4S)- [ACD/Index Name]
Acide (4S)-2-oxo-6-thioxohexahydro-4-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
(S)-2-Oxo-6-thioxohexahydropyrimidine-4-carboxylic acid
118438-67-8 [RN]
2-Oxo-6-thioxohexahydropyrimidine-4-carboxylate
2-Pyrimidinecarboxylic acid, hexahydro-2-oxo-6-thioxo-, (S)-
4-Pyrimidinecarboxylicacid, hexahydro-2-oxo-6-thioxo-, (4S)-
6-Thiodihydroorotate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 39.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.71
ACD/LogD (pH 5.5): -4.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 91.9±5.0 dyne/cm
Molar Volume: 106.3±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) =  -1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-007  (Modified Grain method)
    Subcooled liquid VP: 4.08E-006 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):  3.901e+004
       log Kow used: -1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.317e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.226E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.33  (KowWin est)
  Log Kaw used:  -11.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7373
   Biowin2 (Non-Linear Model)     :   0.7647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1789  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4073
   Biowin6 (MITI Non-Linear Model):   0.2208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9423
 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):  0.000544 Pa (4.08E-006 mm Hg)
  Log Koa (Koawin est  ): 10.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00551 
       Octanol/air (Koa) model:  0.00287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  0.187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2706 E-12 cm3/molecule-sec
      Half-Life =     0.949 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.388 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.236 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.893E+009  hours   (3.289E+008 days)
    Half-Life from Model Lake :  8.61E+010  hours   (3.588E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.9e-006        22.8         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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