ChemSpider 2D Image | Methyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate | C6H5F3N2O2

Methyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate

  • Molecular FormulaC6H5F3N2O2
  • Average mass194.111 Da
  • Monoisotopic mass194.030319 Da
  • ChemSpider ID2570130

More details:

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

1H-Pyrazole-3-carboxylic acid, 5-(trifluoromethyl)-, methyl ester [ACD/Index Name]
1H-pyrazole-5-carboxylic acid, 3-(trifluoromethyl)-, methyl ester
5-(Trifluorométhyl)-1H-pyrazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
6833-82-5 [RN]
Methyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Methyl-5-(trifluormethyl)-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
[6833-82-5] [RN]
494-19-9 [RN]
5-Fluoro-1-phenyl-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-trifluoromethyl-1(2)H-pyrazole-3-carboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

90 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 276.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 120.9±27.3 °C
    Index of Refraction: 1.449
    Molar Refractivity: 35.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.06
    ACD/KOC (pH 5.5): 140.62
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.39
    ACD/KOC (pH 7.4): 87.44
    Polar Surface Area: 55 Å2
    Polarizability: 14.1±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 132.4±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00615  (Modified Grain method)
    Subcooled liquid VP: 0.0145 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):  8694
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10670 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -5.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3089
   Biowin2 (Non-Linear Model)     :   0.2079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5391
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8329
 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):  1.93 Pa (0.0145 mm Hg)
  Log Koa (Koawin est  ): 5.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-006 
       Octanol/air (Koa) model:  2.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-005 
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  1.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4225 E-12 cm3/molecule-sec
      Half-Life =     7.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    90.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.52
      Log Koc:  1.512 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3942  hours   (164.3 days)
    Half-Life from Model Lake : 4.312E+004  hours   (1797 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.76            180          1000       
   Water     45.2            900          1000       
   Soil      52.9            1.8e+003     1000       
   Sediment  0.0931          8.1e+003     0          
     Persistence Time: 801 hr

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