ChemSpider 2D Image | Methyl 6-methyl-4-(3-phenoxyphenyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C19H18N2O3S

Methyl 6-methyl-4-(3-phenoxyphenyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC19H18N2O3S
  • Average mass354.423 Da
  • Monoisotopic mass354.103821 Da
  • ChemSpider ID2133780

More details:

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

5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-(3-phenoxyphenyl)-2-thioxo-, methyl ester [ACD/Index Name]
6-Méthyl-4-(3-phénoxyphényl)-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-methyl-4-(3-phenoxyphenyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl-6-methyl-4-(3-phenoxyphenyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
329208-13-1 [RN]
methyl 4-methyl-6-(3-phenoxyphenyl)-2-thioxo-1,3,6-trihydropyrimidine-5-carbox ylate
methyl 4-methyl-6-(3-phenoxyphenyl)-2-thioxo-1,3,6-trihydropyrimidine-5-carboxylate
METHYL 6-METHYL-2-(3-PHENOXYPHENYL)-4-THIOXO-2H,3H,5H-3,5-DIAZINECARBOXYLATE
methyl 6-methyl-4-(3-phenoxyphenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
methyl 6-methyl-4-(3-phenoxyphenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 477.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.4±31.5 °C
    Index of Refraction: 1.661
    Molar Refractivity: 99.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 317.43
    ACD/KOC (pH 5.5): 2149.25
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 317.37
    ACD/KOC (pH 7.4): 2148.85
    Polar Surface Area: 92 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 61.9±5.0 dyne/cm
    Molar Volume: 268.7±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-011  (Modified Grain method)
    Subcooled liquid VP: 5.14E-009 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):  48.05
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.484E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -9.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2231
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3883
   Biowin6 (MITI Non-Linear Model):   0.1586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1487
 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):  6.85E-007 Pa (5.14E-009 mm Hg)
  Log Koa (Koawin est  ): 13.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38 
       Octanol/air (Koa) model:  8.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.0895 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5569
      Log Koc:  3.746 

 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 = 2.087 (BCF = 122.3)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.827E+008  hours   (1.595E+007 days)
    Half-Life from Model Lake : 4.175E+009  hours   (1.74E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.00486         1.01         1000       
   Water     12.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  1.17            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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