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ChemSpider 2D Image | 1-(3-Trifluoromethyl-benzyl)-1H-pyrazole-4-carboxylic acid | C12H9F3N2O2

1-(3-Trifluoromethyl-benzyl)-1H-pyrazole-4-carboxylic acid

  • Molecular FormulaC12H9F3N2O2
  • Average mass270.207 Da
  • Monoisotopic mass270.061615 Da
  • ChemSpider ID9667547

More details:

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

1-(3-Trifluoromethyl-benzyl)-1H-pyrazole-4-carboxylic acid
1-[[3-(Trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxylic acid
1-[3-(Trifluormethyl)benzyl]-1H-pyrazol-4-carbonsäure [German] [ACD/IUPAC Name]
1-[3-(Trifluoromethyl)benzyl]-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
1H-Pyrazole-4-carboxylic acid, 1-[[3-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
752222-88-1 [RN]
Acide 1-[3-(trifluorométhyl)benzyl]-1H-pyrazole-4-carboxylique [French] [ACD/IUPAC Name]
[752222-88-1] [RN]
1-(3-(Trifluoromethyl)benzyl)-1H-pyrazole-4-carboxylic acid
1-(3-Trifluoromethylbenzyl)-1H-pyrazole-4-carboxylic acid
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    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±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 199.9±28.7 °C
    Index of Refraction: 1.551
    Molar Refractivity: 61.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 5.32
    ACD/KOC (pH 5.5): 47.48
    ACD/LogD (pH 7.4): 0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.37
    Polar Surface Area: 55 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 41.1±7.0 dyne/cm
    Molar Volume: 193.0±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-006  (Modified Grain method)
    Subcooled liquid VP: 6.05E-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):  36.61
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.388 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.894E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -7.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2753
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1769  (months      )
   Biowin4 (Primary Survey Model) :   3.1912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3310
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5217
 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):  0.00807 Pa (6.05E-005 mm Hg)
  Log Koa (Koawin est  ): 10.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000372 
       Octanol/air (Koa) model:  0.00782 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  0.385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5170 E-12 cm3/molecule-sec
      Half-Life =     0.689 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.8
      Log Koc:  2.618 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.67E+005  hours   (3.613E+004 days)
    Half-Life from Model Lake : 9.459E+006  hours   (3.941E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.00553         16.5         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.373           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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