ChemSpider 2D Image | 3-(Trifluoromethyl)pyrazole | C4H3F3N2

3-(Trifluoromethyl)pyrazole

  • Molecular FormulaC4H3F3N2
  • Average mass136.075 Da
  • Monoisotopic mass136.024826 Da
  • ChemSpider ID1413161

More details:

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

1087160-38-0 [RN]
1H-Pyrazole, 3-(trifluoromethyl)- [ACD/Index Name]
20154-03-4 [RN]
3-(Trifluormethyl)-1H-pyrazol [German] [ACD/IUPAC Name]
3-(Trifluoromethyl)-1H-pyrazole [ACD/IUPAC Name]
3-(Trifluorométhyl)-1H-pyrazole [French] [ACD/IUPAC Name]
3-(Trifluoromethyl)pyrazole
5-Trifluoromethyl-1H-pyrazole
1H-pyrazole, 3-(trifluoromethyl)
2,5,8,11-Tetraoxatridecane-13-thiol [ACD/Index Name] [ACD/IUPAC Name]
More...

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

MFCD00115018 [DBID]
406228_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC04243565 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 177.7±35.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 61.3±25.9 °C
Index of Refraction: 1.417
Molar Refractivity: 23.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.98
ACD/KOC (pH 5.5): 109.81
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.98
ACD/KOC (pH 7.4): 109.74
Polar Surface Area: 29 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 94.5±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.885  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.166e+004
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4996.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.359E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -2.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1623
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3855  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3759
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  107 Pa (0.804 mm Hg)
  Log Koa (Koawin est  ): 3.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-008 
       Octanol/air (Koa) model:  1.96E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-006 
       Mackay model           :  2.24E-006 
       Octanol/air (Koa) model:  1.57E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2361 E-12 cm3/molecule-sec
      Half-Life =     1.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.39
      Log Koc:  1.841 

 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 = 0.087 (BCF = 1.221)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.47  hours
    Half-Life from Model Lake :      342.9  hours   (14.29 days)

 Removal In Wastewater Treatment:
    Total removal:               3.59  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                1.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.48            35.5         1000       
   Water     48.6            900          1000       
   Soil      47.8            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 483 hr

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