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Search term: MF = 'C_{9}H_{9}F_{3}N_{2}O_{2}'
ChemSpider 2D Image | Ethyl 2-methyl-4-(trifluoromethyl)-5-pyrimidinecarboxylate | C9H9F3N2O2

Ethyl 2-methyl-4-(trifluoromethyl)-5-pyrimidinecarboxylate

  • Molecular FormulaC9H9F3N2O2
  • Average mass234.175 Da
  • Monoisotopic mass234.061615 Da
  • ChemSpider ID1226541

More details:

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

149771-10-8 [RN]
2-Méthyl-4-(trifluorométhyl)-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 2-methyl-4-(trifluoromethyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-methyl-4-(trifluoromethyl)-5-pyrimidinecarboxylate [ACD/IUPAC Name]
ethyl 2-methyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
Ethyl-2-methyl-4-(trifluormethyl)-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
ethyl 2-methyl-4-trifluoromethyl-5-pyrimidine carboxylate
Ethyl 4-(trifluoromethyl)-2-methylpyrimidine-5-carboxylate
Ethyl-2-methyl-4-trifluoromethyl-5-pyrimidine carboxylate
MFCD04126023 [MDL number]

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

ZINC01399550 [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: 269.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.7±3.0 kJ/mol
    Flash Point: 116.6±27.3 °C
    Index of Refraction: 1.453
    Molar Refractivity: 48.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.21
    ACD/KOC (pH 5.5): 288.60
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.21
    ACD/KOC (pH 7.4): 288.60
    Polar Surface Area: 52 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 34.1±3.0 dyne/cm
    Molar Volume: 180.1±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00788  (Modified Grain method)
    Subcooled liquid VP: 0.0194 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):  877.7
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3836.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.766E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -5.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3445
   Biowin2 (Non-Linear Model)     :   0.2092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2341  (months      )
   Biowin4 (Primary Survey Model) :   3.3959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5108
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4872
 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):  2.59 Pa (0.0194 mm Hg)
  Log Koa (Koawin est  ): 6.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-006 
       Octanol/air (Koa) model:  1.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.19E-005 
       Mackay model           :  9.28E-005 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8105 E-12 cm3/molecule-sec
      Half-Life =     5.908 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  182.9
      Log Koc:  2.262 

 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 = 0.668 (BCF = 4.657)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3750  hours   (156.3 days)
    Half-Life from Model Lake : 4.104E+004  hours   (1710 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            142          1000       
   Water     31.8            1.44e+003    1000       
   Soil      67              2.88e+003    1000       
   Sediment  0.0999          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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