ChemSpider 2D Image | 3-Methyl-1-(2-methyl-2-propanyl)-4-(phenylsulfonyl)-1H-pyrazol-5-yl 2-(trifluoromethyl)benzoate | C22H21F3N2O4S

3-Methyl-1-(2-methyl-2-propanyl)-4-(phenylsulfonyl)-1H-pyrazol-5-yl 2-(trifluoromethyl)benzoate

  • Molecular FormulaC22H21F3N2O4S
  • Average mass466.473 Da
  • Monoisotopic mass466.117401 Da
  • ChemSpider ID2768576

More details:

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

2-(Trifluorométhyl)benzoate de 3-méthyl-1-(2-méthyl-2-propanyl)-4-(phénylsulfonyl)-1H-pyrazol-5-yle [French] [ACD/IUPAC Name]
3-Methyl-1-(2-methyl-2-propanyl)-4-(phenylsulfonyl)-1H-pyrazol-5-yl 2-(trifluoromethyl)benzoate [ACD/IUPAC Name]
3-Methyl-1-(2-methyl-2-propanyl)-4-(phenylsulfonyl)-1H-pyrazol-5-yl-2-(trifluormethyl)benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-(trifluoromethyl)-, 1-(1,1-dimethylethyl)-3-methyl-4-(phenylsulfonyl)-1H-pyrazol-5-yl ester [ACD/Index Name]
4-(BENZENESULFONYL)-1-TERT-BUTYL-3-METHYL-1H-PYRAZOL-5-YL 2-(TRIFLUOROMETHYL)BENZOATE
4-(BENZENESULFONYL)-2-TERT-BUTYL-5-METHYLPYRAZOL-3-YL 2-(TRIFLUOROMETHYL)BENZOATE

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

EU-0024591 [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: 603.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 319.0±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 115.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2181.78
ACD/KOC (pH 5.5): 8541.18
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2181.78
ACD/KOC (pH 7.4): 8541.18
Polar Surface Area: 87 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 40.6±7.0 dyne/cm
Molar Volume: 356.4±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-011  (Modified Grain method)
    Subcooled liquid VP: 8.17E-009 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):  0.04738
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0070047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.200E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -8.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1781
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5306  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9122  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0955
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5775
 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):  1.09E-006 Pa (8.17E-009 mm Hg)
  Log Koa (Koawin est  ): 13.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75 
       Octanol/air (Koa) model:  4.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3237 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.562E+005
      Log Koc:  5.194 

 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 = 3.261 (BCF = 1824)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.485E+006  hours   (2.702E+005 days)
    Half-Life from Model Lake : 7.074E+007  hours   (2.948E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.0193          6.88         1000       
   Water     3.17            4.32e+003    1000       
   Soil      75.9            8.64e+003    1000       
   Sediment  20.9            3.89e+004    0          
     Persistence Time: 7.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement