ChemSpider 2D Image | 6-Methyl-4-thioxo-1,4-dihydro-2-pyrimidinolate | C5H5N2OS

6-Methyl-4-thioxo-1,4-dihydro-2-pyrimidinolate

  • Molecular FormulaC5H5N2OS
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5319554

  • Charge - Charge

More details:

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

2(1H)-Pyrimidinone, 3,4-dihydro-6-methyl-4-thioxo-, ion(1-) [ACD/Index Name]
6-Methyl-4-thioxo-1,4-dihydro-2-pyrimidinolat [German] [ACD/IUPAC Name]
6-Methyl-4-thioxo-1,4-dihydro-2-pyrimidinolate [ACD/IUPAC Name]
6-Méthyl-4-thioxo-1,4-dihydro-2-pyrimidinolate [French] [ACD/IUPAC Name]

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

ZINC00330471 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-009  (Modified Grain method)
    Subcooled liquid VP: 7.92E-008 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):  1.256e+004
       log Kow used: -0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9914e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.824E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -8.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6799
   Biowin2 (Non-Linear Model)     :   0.7290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8850  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2958
   Biowin6 (MITI Non-Linear Model):   0.1779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6830
 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):  1.06E-005 Pa (7.92E-008 mm Hg)
  Log Koa (Koawin est  ): 8.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  4.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.00343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4160 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 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): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.902E+007  hours   (7.926E+005 days)
    Half-Life from Model Lake : 2.075E+008  hours   (8.647E+006 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       0.0111          2.04         1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 565 hr

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