ChemSpider 2D Image | 3-[[3-(Trifluoromethyl)-1H-pyrazol-1-yl]methyl]benzoic acid | C12H9F3N2O2

3-[[3-(Trifluoromethyl)-1H-pyrazol-1-yl]methyl]benzoic acid

  • Molecular FormulaC12H9F3N2O2
  • Average mass270.207 Da
  • Monoisotopic mass270.061615 Da
  • ChemSpider ID5380744

More details:






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

1004643-62-2 [RN]
3-[[3-(Trifluoromethyl)-1H-pyrazol-1-yl]methyl]benzoic acid
3-{[3-(Trifluormethyl)-1H-pyrazol-1-yl]methyl}benzoesäure [German] [ACD/IUPAC Name]
3-{[3-(Trifluoromethyl)-1H-pyrazol-1-yl]methyl}benzoic acid [ACD/IUPAC Name]
Acide 3-{[3-(trifluorométhyl)-1H-pyrazol-1-yl]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl]- [ACD/Index Name]
3-((3-(Trifluoromethyl)-1H-pyrazol-1-yl)methyl)benzoic acid
3-([3-(Trifluoromethyl)-1H-pyrazol-1-yl]methyl)benzoic acid
3-(3-Trifluoromethyl-pyrazol-1-ylmethyl)-benzoic a
3-(3-Trifluoromethyl-pyrazol-1-ylmethyl)-benzoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 421.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 208.7±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: 2.43
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 5.52
    ACD/KOC (pH 5.5): 47.10
    ACD/LogD (pH 7.4): 0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.45
    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 =  10.0118 E-12 cm3/molecule-sec
          Half-Life =     1.068 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    12.820 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       0.00555         25.6         1000       
       Water     10.1            1.44e+003    1000       
       Soil      89.5            2.88e+003    1000       
       Sediment  0.372           1.3e+004     0          
         Persistence Time: 2.72e+003 hr
    
    
    
    
                        

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