ChemSpider 2D Image | Methyl 4-({[4-oxo-6-(trifluoromethyl)-1,4-dihydro-2-pyrimidinyl]sulfanyl}methyl)benzoate | C14H11F3N2O3S

Methyl 4-({[4-oxo-6-(trifluoromethyl)-1,4-dihydro-2-pyrimidinyl]sulfanyl}methyl)benzoate

  • Molecular FormulaC14H11F3N2O3S
  • Average mass344.309 Da
  • Monoisotopic mass344.044250 Da
  • ChemSpider ID5846212

More details:

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

4-({[4-Oxo-6-(trifluorométhyl)-1,4-dihydro-2-pyrimidinyl]sulfanyl}méthyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[1,4-dihydro-4-oxo-6-(trifluoromethyl)-2-pyrimidinyl]thio]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-({[4-oxo-6-(trifluoromethyl)-1,4-dihydro-2-pyrimidinyl]sulfanyl}methyl)benzoate [ACD/IUPAC Name]
Methyl-4-({[4-oxo-6-(trifluormethyl)-1,4-dihydro-2-pyrimidinyl]sulfanyl}methyl)benzoat [German] [ACD/IUPAC Name]
4-(4-Hydroxy-6-trifluoromethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid methyl ester
methyl 4-(((6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
methyl 4-({[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoate

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

ZINC05155150 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 407.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 199.9±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 78.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 26.79
ACD/KOC (pH 5.5): 237.00
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 1.64
ACD/KOC (pH 7.4): 14.54
Polar Surface Area: 93 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 239.2±7.0 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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-010  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  96.9
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.218E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -11.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2374
   Biowin2 (Non-Linear Model)     :   0.0302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0655  (months      )
   Biowin4 (Primary Survey Model) :   3.3055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0675
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4658
 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):  2E-006 Pa (1.5E-008 mm Hg)
  Log Koa (Koawin est  ): 13.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5 
       Octanol/air (Koa) model:  20.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6287 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.211 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.366E+004
      Log Koc:  4.804 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.886E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.296  days   
  Kb Half-Life at pH 7:       3.732  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.959 (BCF = 9.1)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.676E+010  hours   (1.115E+009 days)
    Half-Life from Model Lake : 2.919E+011  hours   (1.216E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       2.32e-005       9.77         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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