ChemSpider 2D Image | Methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-thioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C22H21F3N2O4S

Methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-thioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC22H21F3N2O4S
  • Average mass466.473 Da
  • Monoisotopic mass466.117401 Da
  • ChemSpider ID11104145

More details:






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

4-(3-Éthoxy-4-hydroxyphényl)-6-méthyl-2-thioxo-1-[3-(trifluorométhyl)phényl]-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(3-ethoxy-4-hydroxyphenyl)-1,2,3,4-tetrahydro-6-methyl-2-thioxo-1-[3-(trifluoromethyl)phenyl]-, methyl ester [ACD/Index Name]
Methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-thioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-thioxo-1-[3-(trifluormethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 285.8±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 115.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 815.65
ACD/KOC (pH 5.5): 4223.19
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 807.97
ACD/KOC (pH 7.4): 4183.41
Polar Surface Area: 103 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 327.5±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 3.27E-011 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):  1.143
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.874E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -11.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6371
   Biowin2 (Non-Linear Model)     :   0.6554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7396  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2047
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1489
 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):  4.36E-009 Pa (3.27E-011 mm Hg)
  Log Koa (Koawin est  ): 16.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  688 
       Octanol/air (Koa) model:  6.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.8100 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.513 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.655E+004
      Log Koc:  4.563 

 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 = 2.923 (BCF = 838.4)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.629E+010  hours   (1.095E+009 days)
    Half-Life from Model Lake : 2.868E+011  hours   (1.195E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.00268         1.67         1000       
   Water     3.67            4.32e+003    1000       
   Soil      87.1            8.64e+003    1000       
   Sediment  9.21            3.89e+004    0          
     Persistence Time: 7.85e+003 hr




                    

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