ChemSpider 2D Image | 1-Methyl-5-{[4-(2-methyl-2-propanyl)benzyl]sulfonyl}-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile | C17H18F3N3O2S

1-Methyl-5-{[4-(2-methyl-2-propanyl)benzyl]sulfonyl}-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC17H18F3N3O2S
  • Average mass385.404 Da
  • Monoisotopic mass385.107178 Da
  • ChemSpider ID1220123

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

1H-Pyrazole-4-carbonitrile, 5-[[[4-(1,1-dimethylethyl)phenyl]methyl]sulfonyl]-1-methyl-3-(trifluoromethyl)- [ACD/Index Name]
1-Methyl-5-{[4-(2-methyl-2-propanyl)benzyl]sulfonyl}-3-(trifluormethyl)-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
1-Methyl-5-{[4-(2-methyl-2-propanyl)benzyl]sulfonyl}-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
1-Méthyl-5-{[4-(2-méthyl-2-propanyl)benzyl]sulfonyl}-3-(trifluorométhyl)-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
318469-15-7 [RN]
5-((4-(TERT-BUTYL)BENZYL)SULFONYL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBONITRILE
5-[(4-tert-butylphenyl)methanesulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
5-[(4-tert-butylphenyl)methanesulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
5-{[4-(t-Butyl)benzyl]sulfonyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
5-{[4-(tert-butyl)benzyl]sulfonyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet1_000684 [DBID]
ZINC01391329 [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: 552.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 288.0±30.1 °C
    Index of Refraction: 1.547
    Molar Refractivity: 94.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 544.07
    ACD/KOC (pH 5.5): 3160.69
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 544.07
    ACD/KOC (pH 7.4): 3160.69
    Polar Surface Area: 84 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 297.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-009  (Modified Grain method)
    Subcooled liquid VP: 3.25E-007 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):  3.093
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.280E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -7.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1667
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5400  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2642
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2055
 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):  4.33E-005 Pa (3.25E-007 mm Hg)
  Log Koa (Koawin est  ): 11.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0692 
       Octanol/air (Koa) model:  0.0376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.75 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7355 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.585E+004
      Log Koc:  4.200 

 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 = 1.843 (BCF = 69.71)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.603E+006  hours   (1.501E+005 days)
    Half-Life from Model Lake : 3.931E+007  hours   (1.638E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.00255         5.16         1000       
   Water     5.51            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.344           3.89e+004    0          
     Persistence Time: 6.98e+003 hr

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