ChemSpider 2D Image | 3,5-Dimethyl-1-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1H-pyrazole | C15H20N2O2S

3,5-Dimethyl-1-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1H-pyrazole

  • Molecular FormulaC15H20N2O2S
  • Average mass292.397 Da
  • Monoisotopic mass292.124542 Da
  • ChemSpider ID779667

More details:

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

1H-Pyrazole, 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-3,5-dimethyl- [ACD/Index Name]
3,5-Dimethyl-1-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1H-pyrazol [German] [ACD/IUPAC Name]
3,5-Dimethyl-1-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1H-pyrazole [ACD/IUPAC Name]
3,5-Diméthyl-1-{[4-(2-méthyl-2-propanyl)phényl]sulfonyl}-1H-pyrazole [French] [ACD/IUPAC Name]
1-(4-tert-butylbenzenesulfonyl)-3,5-dimethyl-1H-pyrazole
1-(4-tert-Butyl-benzenesulfonyl)-3,5-dimethyl-1H-pyrazole
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpyrazole
1-[(4-tert-butylphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazole
587850-75-7 [RN]
MFCD03942541

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

MLS000062354 [DBID]
SDCCGMLS-0024227.P002 [DBID]
SMR000072966 [DBID]
ZINC00467592 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 433.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.9±31.5 °C
    Index of Refraction: 1.567
    Molar Refractivity: 82.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 795.88
    ACD/KOC (pH 5.5): 4149.80
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 795.88
    ACD/KOC (pH 7.4): 4149.80
    Polar Surface Area: 60 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 39.4±7.0 dyne/cm
    Molar Volume: 253.9±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-007  (Modified Grain method)
    Subcooled liquid VP: 5.61E-006 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):  2.487
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.877E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -6.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5338
   Biowin2 (Non-Linear Model)     :   0.1529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1912  (months      )
   Biowin4 (Primary Survey Model) :   3.1354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0351
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9576
 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):  0.000748 Pa (5.61E-006 mm Hg)
  Log Koa (Koawin est  ): 11.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00401 
       Octanol/air (Koa) model:  0.0437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.127 
       Mackay model           :  0.243 
       Octanol/air (Koa) model:  0.777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.7738 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4053
      Log Koc:  3.608 

 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 = 2.670 (BCF = 467.8)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.034E+005  hours   (1.264E+004 days)
    Half-Life from Model Lake :  3.31E+006  hours   (1.379E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0115          1.28         1000       
   Water     9.42            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  7.03            1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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