ChemSpider 2D Image | Ethyl 5-methyl-1-[3-(trifluoromethyl)benzyl]-1H-pyrazole-3-carboxylate | C15H15F3N2O2

Ethyl 5-methyl-1-[3-(trifluoromethyl)benzyl]-1H-pyrazole-3-carboxylate

  • Molecular FormulaC15H15F3N2O2
  • Average mass312.287 Da
  • Monoisotopic mass312.108551 Da
  • ChemSpider ID2028436

More details:

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

1H-Pyrazole-3-carboxylic acid, 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-, ethyl ester [ACD/Index Name]
5-Méthyl-1-[3-(trifluorométhyl)benzyl]-1H-pyrazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-methyl-1-[3-(trifluoromethyl)benzyl]-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-methyl-1-[3-(trifluormethyl)benzyl]-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]

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

Maybridge3_007528 [DBID]
ZINC00127799 [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: 386.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.5±27.9 °C
Index of Refraction: 1.520
Molar Refractivity: 75.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 634.56
ACD/KOC (pH 5.5): 3528.66
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 634.56
ACD/KOC (pH 7.4): 3528.68
Polar Surface Area: 44 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 34.6±7.0 dyne/cm
Molar Volume: 248.7±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000104 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):  2.97
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -4.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3073
   Biowin2 (Non-Linear Model)     :   0.0803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0614  (months      )
   Biowin4 (Primary Survey Model) :   3.2832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2556
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0981
 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):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 8.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  0.000163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.0128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7053 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6767
      Log Koc:  3.830 

 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 = 2.496 (BCF = 313.1)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1984  hours   (82.66 days)
    Half-Life from Model Lake : 2.179E+004  hours   (907.9 days)

 Removal In Wastewater Treatment:
    Total removal:              37.36  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.228           10.4         1000       
   Water     12.6            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  5.44            1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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