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Search term: MF = 'C_{16}H_{20}N_{2}O_{4}S'
ChemSpider 2D Image | 2-Methoxyethyl 4-(2-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C16H20N2O4S

2-Methoxyethyl 4-(2-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC16H20N2O4S
  • Average mass336.406 Da
  • Monoisotopic mass336.114380 Da
  • ChemSpider ID2200586

More details:

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

2-Methoxyethyl 4-(2-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Methoxyethyl-4-(2-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(2-Méthoxyphényl)-6-méthyl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(2-methoxyphenyl)-6-methyl-2-thioxo-, 2-methoxyethyl ester [ACD/Index Name]
5-Pyrimidinecarboxylic acid, 1,6-dihydro-2-mercapto-6-(2-methoxyphenyl)-4-methyl-, 2-methoxyethyl ester
2-methoxyethyl 2-mercapto-6-(2-methoxyphenyl)-4-methyl-1,6-dihydro-5-pyrimidinecarboxylate
2-methoxyethyl 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
2-methoxyethyl 6-(2-methoxyphenyl)-4-methyl-2-sulfanyl-1,6-dihydro-5-pyrimidinecarboxylate
2-methoxyethyl 6-(2-methoxyphenyl)-4-methyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate
332372-94-8 [RN]

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

BAS 01434323 [DBID]
BIM-0035460.P001 [DBID]
CBMicro_035464 [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: 448.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.8±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 90.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 15.08
    ACD/KOC (pH 5.5): 242.71
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 15.08
    ACD/KOC (pH 7.4): 242.68
    Polar Surface Area: 101 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 55.2±5.0 dyne/cm
    Molar Volume: 264.4±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-010  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  5147
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.412E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -11.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7563
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8642  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5016
   Biowin6 (MITI Non-Linear Model):   0.2732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1745
 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):  6.05E-006 Pa (4.54E-008 mm Hg)
  Log Koa (Koawin est  ): 12.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  1.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6605 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.99
      Log Koc:  1.949 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.355 (BCF = 2.265)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.875E+009  hours   (3.698E+008 days)
    Half-Life from Model Lake : 9.682E+010  hours   (4.034E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.01e-005       0.941        1000       
   Water     35.3            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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