ChemSpider 2D Image | MFCD01943083 | C12H14N2O2S2

MFCD01943083

  • Molecular FormulaC12H14N2O2S2
  • Average mass282.382 Da
  • Monoisotopic mass282.049683 Da
  • ChemSpider ID2166032

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

5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-(3-methyl-2-thienyl)-2-thioxo-, methyl ester [ACD/Index Name]
5-pyrimidinecarboxylic acid, 1,6-dihydro-2-mercapto-4-methyl-6-(3-methyl-2-thienyl)-, methyl ester
6-Méthyl-4-(3-méthyl-2-thiényl)-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-methyl-6-(3-methyl-2-thienyl)-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate
Methyl 6-methyl-4-(3-methyl-2-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl 6-methyl-4-(3-methyl-2-thienyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Methyl-6-methyl-4-(3-methyl-2-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
MFCD01943083
372496-39-4 [RN]
ME 6-ME-4-(3-ME-2-THIENYL)-2-THIOXO-1,2,3,4-TETRAHYDRO-5-PYRIMIDINECARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02234194 [DBID]
BIM-0003306.P001 [DBID]
CBMicro_003242 [DBID]
EU-0011508 [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: 400.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 195.7±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 75.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.12
    ACD/KOC (pH 5.5): 243.23
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.12
    ACD/KOC (pH 7.4): 243.16
    Polar Surface Area: 111 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 60.2±5.0 dyne/cm
    Molar Volume: 209.8±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-009  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  3546
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.975E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -8.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0521
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3914
   Biowin6 (MITI Non-Linear Model):   0.1907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2486
 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):  6.64E-005 Pa (4.98E-007 mm Hg)
  Log Koa (Koawin est  ): 10.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0452 
       Octanol/air (Koa) model:  0.00647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.62 
       Mackay model           :  0.783 
       Octanol/air (Koa) model:  0.341 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.5703 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  321.6
      Log Koc:  2.507 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.787 (BCF = 6.125)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+007  hours   (5.196E+005 days)
    Half-Life from Model Lake :  1.36E+008  hours   (5.668E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.00241         0.963        1000       
   Water     24.7            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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