ChemSpider 2D Image | 4-[(4-Chlorophenyl)sulfanyl]-3-methyl-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl 3,4-dimethoxybenzoate | C23H25ClN2O4S

4-[(4-Chlorophenyl)sulfanyl]-3-methyl-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl 3,4-dimethoxybenzoate

  • Molecular FormulaC23H25ClN2O4S
  • Average mass460.974 Da
  • Monoisotopic mass460.122345 Da
  • ChemSpider ID1612219

More details:

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

3,4-Diméthoxybenzoate de 4-[(4-chlorophényl)sulfanyl]-3-méthyl-1-(2-méthyl-2-propanyl)-1H-pyrazol-5-yle [French] [ACD/IUPAC Name]
4-[(4-Chlorophenyl)sulfanyl]-3-methyl-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
4-[(4-Chlorphenyl)sulfanyl]-3-methyl-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, 4-[(4-chlorophenyl)thio]-1-(1,1-dimethylethyl)-3-methyl-1H-pyrazol-5-yl ester [ACD/Index Name]
[2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-3-yl] 3,4-dimethoxybenzoate
1-(tert-butyl)-4-((4-chlorophenyl)thio)-3-methyl-1H-pyrazol-5-yl 3,4-dimethoxybenzoate
1-tert-butyl-4-[(4-chlorophenyl)sulfanyl]-3-methyl-1H-pyrazol-5-yl 3,4-dimethoxybenzoate
851127-86-1 [RN]
C100-0706

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

NCGC00104359-01 [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: 585.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 307.9±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 124.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.03
    ACD/LogD (pH 5.5): 6.33
    ACD/BCF (pH 5.5): 37839.32
    ACD/KOC (pH 5.5): 65837.72
    ACD/LogD (pH 7.4): 6.33
    ACD/BCF (pH 7.4): 37839.45
    ACD/KOC (pH 7.4): 65837.94
    Polar Surface Area: 88 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 40.8±7.0 dyne/cm
    Molar Volume: 373.3±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-011  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  0.007047
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -9.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6544
   Biowin2 (Non-Linear Model)     :   0.8673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7109  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1785  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2498
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8102
 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):  4.88E-007 Pa (3.66E-009 mm Hg)
  Log Koa (Koawin est  ): 15.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9240 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.985E+004
      Log Koc:  4.844 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.651E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.485  days   
  Kb Half-Life at pH 7:     104.853  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.039 (BCF = 1.093e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.717E+008  hours   (7.155E+006 days)
    Half-Life from Model Lake : 1.873E+009  hours   (7.806E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.00235         4.36         1000       
   Water     1.08            4.32e+003    1000       
   Soil      57.2            8.64e+003    1000       
   Sediment  41.8            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

    Click to predict properties on the Chemicalize site


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