ChemSpider 2D Image | 2-[3-(trifluoromethyl)pyrazol-1-yl]acetonitrile | C6H4F3N3

2-[3-(trifluoromethyl)pyrazol-1-yl]acetonitrile

  • Molecular FormulaC6H4F3N3
  • Average mass175.111 Da
  • Monoisotopic mass175.035736 Da
  • ChemSpider ID12517891

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

[3-(Trifluormethyl)-1H-pyrazol-1-yl]acetonitril [German] [ACD/IUPAC Name]
[3-(Trifluoromethyl)-1H-pyrazol-1-yl]acetonitrile [ACD/IUPAC Name]
[3-(Trifluorométhyl)-1H-pyrazol-1-yl]acétonitrile [French] [ACD/IUPAC Name]
1006348-71-5 [RN]
1H-pyrazole-1-acetonitrile, 3-(trifluoromethyl)- [ACD/Index Name]
2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)acetonitrile
2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetonitrile
2-[3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
(3-Trifluoromethyl-pyrazol-1-yl)-acetonitrile
(3-TRIFLUOROMETHYL-PYRAZOL-1-YL)ACETONITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04969709 [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: 237.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.4±3.0 kJ/mol
    Flash Point: 97.3±27.3 °C
    Index of Refraction: 1.490
    Molar Refractivity: 36.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.62
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.90
    ACD/KOC (pH 5.5): 55.09
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.90
    ACD/KOC (pH 7.4): 55.09
    Polar Surface Area: 42 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 34.5±7.0 dyne/cm
    Molar Volume: 126.9±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0535  (Modified Grain method)
    Subcooled liquid VP: 0.0771 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):  9882
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -4.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4508
   Biowin2 (Non-Linear Model)     :   0.3767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2169  (months      )
   Biowin4 (Primary Survey Model) :   3.2555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3808
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6712
 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):  10.3 Pa (0.0771 mm Hg)
  Log Koa (Koawin est  ): 5.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-007 
       Octanol/air (Koa) model:  8.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-005 
       Mackay model           :  2.33E-005 
       Octanol/air (Koa) model:  6.58E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4135 E-12 cm3/molecule-sec
      Half-Life =     1.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.69E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.92
      Log Koc:  1.880 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2729  hours   (113.7 days)
    Half-Life from Model Lake : 2.989E+004  hours   (1245 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             34.6         1000       
   Water     52.2            1.44e+003    1000       
   Soil      46.5            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 804 hr

    Click to predict properties on the Chemicalize site


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