ChemSpider 2D Image | 3-(4-Trifluoromethylphenyl)-1H-pyrazole | C10H7F3N2

3-(4-Trifluoromethylphenyl)-1H-pyrazole

  • Molecular FormulaC10H7F3N2
  • Average mass212.171 Da
  • Monoisotopic mass212.056137 Da
  • ChemSpider ID2057963

More details:

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

1H-Pyrazole, 3-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-(4-Trifluoromethylphenyl)-1H-pyrazole
3-[4-(Trifluormethyl)phenyl]-1H-pyrazol [German] [ACD/IUPAC Name]
3-[4-(Trifluoromethyl)phenyl]-1H-pyrazole [ACD/IUPAC Name]
3-[4-(Trifluorométhyl)phényl]-1H-pyrazole [French] [ACD/IUPAC Name]
362601-71-6 [RN]
[362601-71-6] [RN]
1087160-38-0 [RN]
115930-92-2 [RN]
1H-PYRAZOLE,3-[4-(TRIFLUOROMETHYL)PHENYL]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01569436 [DBID]
ZINC04243564 [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: 316.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 145.4±26.5 °C
    Index of Refraction: 1.517
    Molar Refractivity: 48.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.95
    ACD/KOC (pH 5.5): 1102.61
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 124.97
    ACD/KOC (pH 7.4): 1102.81
    Polar Surface Area: 29 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 36.1±3.0 dyne/cm
    Molar Volume: 159.8±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000517 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):  158.2
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.740E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -3.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1261
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2173  (months      )
   Biowin4 (Primary Survey Model) :   3.2672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1824
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.0689 Pa (0.000517 mm Hg)
  Log Koa (Koawin est  ): 6.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E-005 
       Octanol/air (Koa) model:  1.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00157 
       Mackay model           :  0.00347 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2215 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2621
      Log Koc:  3.419 

 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 = 1.445 (BCF = 27.86)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      348.2  hours   (14.51 days)
    Half-Life from Model Lake :       3920  hours   (163.3 days)

 Removal In Wastewater Treatment:
    Total removal:               4.39  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.136           4.06         1000       
   Water     17.8            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.276           1.3e+004     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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