ChemSpider 2D Image | 5-[[4-(1,1-Dimethylethyl)phenyl]thio]-1-methyl-3-phenyl-1H-pyrazole-4-carbonitrile | C21H21N3S

5-[[4-(1,1-Dimethylethyl)phenyl]thio]-1-methyl-3-phenyl-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC21H21N3S
  • Average mass347.477 Da
  • Monoisotopic mass347.145630 Da
  • ChemSpider ID2046263

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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]thio]-1-methyl-3-phenyl- [ACD/Index Name]
1-Methyl-5-{[4-(2-methyl-2-propanyl)phenyl]sulfanyl}-3-phenyl-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
1-Methyl-5-{[4-(2-methyl-2-propanyl)phenyl]sulfanyl}-3-phenyl-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
1-Méthyl-5-{[4-(2-méthyl-2-propanyl)phényl]sulfanyl}-3-phényl-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
321998-38-3 [RN]
5-[[4-(1,1-Dimethylethyl)phenyl]thio]-1-methyl-3-phenyl-1H-pyrazole-4-carbonitrile
5-((4-(TERT-BUTYL)PHENYL)SULFANYL)-1-METHYL-3-PHENYL-1H-PYRAZOLE-4-CARBONITRILE
5-[(4-tert-butylphenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazole-4-carbonitrile
5-[(4-tert-butylphenyl)sulfanyl]-1-methyl-3-phenylpyrazole-4-carbonitrile
5-{[4-(tert-butyl)phenyl]sulfanyl}-1-methyl-3-phenyl-1H-pyrazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04013255 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 528.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.6±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 108.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.24
    ACD/LogD (pH 5.5): 6.07
    ACD/BCF (pH 5.5): 24226.42
    ACD/KOC (pH 5.5): 47847.54
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 24226.42
    ACD/KOC (pH 7.4): 47847.54
    Polar Surface Area: 67 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 41.5±7.0 dyne/cm
    Molar Volume: 313.7±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-010  (Modified Grain method)
    Subcooled liquid VP: 4.5E-008 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):  0.02053
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -7.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8333
   Biowin2 (Non-Linear Model)     :   0.9424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1588  (months      )
   Biowin4 (Primary Survey Model) :   3.1327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1067
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4571
 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):  6E-006 Pa (4.5E-008 mm Hg)
  Log Koa (Koawin est  ): 13.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.5 
       Octanol/air (Koa) model:  8.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2142 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.828E+005
      Log Koc:  5.262 

 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 = 4.015 (BCF = 1.036e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+006  hours   (5.173E+004 days)
    Half-Life from Model Lake : 1.355E+007  hours   (5.644E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.0255          4.74         1000       
   Water     2.39            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  55.2            1.3e+004     0          
     Persistence Time: 4.59e+003 hr

    Click to predict properties on the Chemicalize site


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