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ChemSpider 2D Image | 1-(3-Methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid | C12H9F3N2O2

1-(3-Methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

  • Molecular FormulaC12H9F3N2O2
  • Average mass270.207 Da
  • Monoisotopic mass270.061615 Da
  • ChemSpider ID10824614

More details:






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

1-(3-Methylphenyl)-5-(trifluormethyl)-1H-pyrazol-4-carbonsäure [German] [ACD/IUPAC Name]
1-(3-Methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
1H-Pyrazole-4-carboxylic acid, 1-(3-methylphenyl)-5-(trifluoromethyl)- [ACD/Index Name]
786726-99-6 [RN]
90402-62-3 [RN]
Acide 1-(3-méthylphényl)-5-(trifluorométhyl)-1H-pyrazole-4-carboxylique [French] [ACD/IUPAC Name]
1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid, pinacol ester
1-(3-Methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole [ACD/IUPAC Name]
1-(3-METHYLPHENYL)-5-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXYLIC ACID
1-(3-Methylphenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic 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: 389.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 189.3±27.9 °C
Index of Refraction: 1.552
Molar Refractivity: 61.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.16
ACD/LogD (pH 7.4): 0.35
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: 39.4±7.0 dyne/cm
Molar Volume: 192.1±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-006  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  32.78
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.725 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 :   2.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.549E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -9.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3300
   Biowin2 (Non-Linear Model)     :   0.0294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1021  (months      )
   Biowin4 (Primary Survey Model) :   3.1227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4199
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2527
 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):  0.00547 Pa (4.1E-005 mm Hg)
  Log Koa (Koawin est  ): 13.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000549 
       Octanol/air (Koa) model:  3.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0194 
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4731 E-12 cm3/molecule-sec
      Half-Life =     0.932 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  387.5
      Log Koc:  2.588 

 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: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.716E+008  hours   (1.548E+007 days)
    Half-Life from Model Lake : 4.054E+009  hours   (1.689E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       1.31e-005       22.4         1000       
   Water     9.89            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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