ChemSpider 2D Image | 3-Methyl-4-[(4-methylphenyl)sulfanyl]-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl 2-fluorobenzoate | C22H23FN2O2S

3-Methyl-4-[(4-methylphenyl)sulfanyl]-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl 2-fluorobenzoate

  • Molecular FormulaC22H23FN2O2S
  • Average mass398.494 Da
  • Monoisotopic mass398.146423 Da
  • ChemSpider ID1612236

More details:

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

2-Fluorobenzoate de 3-méthyl-4-[(4-méthylphényl)sulfanyl]-1-(2-méthyl-2-propanyl)-1H-pyrazol-5-yle [French] [ACD/IUPAC Name]
3-Methyl-4-[(4-methylphenyl)sulfanyl]-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl 2-fluorobenzoate [ACD/IUPAC Name]
3-Methyl-4-[(4-methylphenyl)sulfanyl]-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl-2-fluorbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-fluoro-, 1-(1,1-dimethylethyl)-3-methyl-4-[(4-methylphenyl)thio]-1H-pyrazol-5-yl ester [ACD/Index Name]
[2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanylpyrazol-3-yl] 2-fluorobenzoate
1-(tert-butyl)-3-methyl-4-(p-tolylthio)-1H-pyrazol-5-yl 2-fluorobenzoate
1-TERT-BUTYL-3-METHYL-4-[(4-METHYLPHENYL)SULFANYL]-1H-PYRAZOL-5-YL 2-FLUOROBENZOATE
1-tert-butyl-3-methyl-4-[(4-methylphenyl)thio]-1H-pyrazol-5-yl 2-fluorobenzoate
2-TERT-BUTYL-5-METHYL-4-[(4-METHYLPHENYL)SULFANYL]PYRAZOL-3-YL 2-FLUOROBENZOATE
850913-89-2 [RN]

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

ZINC02718643 [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: 512.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.6±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 112.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 5.91
    ACD/BCF (pH 5.5): 18136.60
    ACD/KOC (pH 5.5): 38892.02
    ACD/LogD (pH 7.4): 5.91
    ACD/BCF (pH 7.4): 18136.68
    ACD/KOC (pH 7.4): 38892.18
    Polar Surface Area: 69 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 38.7±7.0 dyne/cm
    Molar Volume: 338.8±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-009  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.007051
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -6.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1526
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6900  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1052
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0720
 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):  1.36E-005 Pa (1.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  6.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4102 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.233E+005
      Log Koc:  5.349 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.392 (BCF = 2.464e+004)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.22E+005  hours   (1.342E+004 days)
    Half-Life from Model Lake : 3.513E+006  hours   (1.464E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       0.0121          4.72         1000       
   Water     0.89            4.32e+003    1000       
   Soil      47.1            8.64e+003    1000       
   Sediment  52              3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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