ChemSpider 2D Image | Ethyl 4-methyl-2-{[3-(trifluoromethyl)phenyl]amino}-5-pyrimidinecarboxylate | C15H14F3N3O2

Ethyl 4-methyl-2-{[3-(trifluoromethyl)phenyl]amino}-5-pyrimidinecarboxylate

  • Molecular FormulaC15H14F3N3O2
  • Average mass325.286 Da
  • Monoisotopic mass325.103821 Da
  • ChemSpider ID12209411

More details:

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

4-Méthyl-2-{[3-(trifluorométhyl)phényl]amino}-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-methyl-2-[[3-(trifluoromethyl)phenyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-methyl-2-{[3-(trifluoromethyl)phenyl]amino}-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-methyl-2-{[3-(trifluormethyl)phenyl]amino}-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-Methyl-2-(3-trifluoromethyl-phenylamino)-pyrimidine-5-carboxylic acid ethyl ester
903474-26-0 [RN]
ethyl 4-methyl-2-((3-(trifluoromethyl)phenyl)amino)pyrimidine-5-carboxylate
ethyl 4-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxylate
ethyl 4-methyl-2-{[3-(trifluoromethyl)phenyl]amino}pyrimidine-5-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 413.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 204.0±31.5 °C
    Index of Refraction: 1.547
    Molar Refractivity: 78.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 806.47
    ACD/KOC (pH 5.5): 4189.14
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 806.56
    ACD/KOC (pH 7.4): 4189.59
    Polar Surface Area: 64 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 246.1±3.0 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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-006  (Modified Grain method)
    Subcooled liquid VP: 2.65E-005 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):  1.757
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.459E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -5.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0674
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8978  (months      )
   Biowin4 (Primary Survey Model) :   3.1561  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1150
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1724
 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):  0.00353 Pa (2.65E-005 mm Hg)
  Log Koa (Koawin est  ): 9.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000849 
       Octanol/air (Koa) model:  0.000773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0298 
       Mackay model           :  0.0636 
       Octanol/air (Koa) model:  0.0582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0800 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2086
      Log Koc:  3.319 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.632 (BCF = 428.3)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6363  hours   (265.1 days)
    Half-Life from Model Lake : 6.957E+004  hours   (2899 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.43  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       0.184           10.7         1000       
   Water     11.3            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  7.51            1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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