ChemSpider 2D Image | 1-[(5-Chloro-2-ethoxy-4-methylphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazole | C14H17ClN2O3S

1-[(5-Chloro-2-ethoxy-4-methylphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazole

  • Molecular FormulaC14H17ClN2O3S
  • Average mass328.814 Da
  • Monoisotopic mass328.064850 Da
  • ChemSpider ID1056065

More details:

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

1-[(5-Chlor-2-ethoxy-4-methylphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazol [German] [ACD/IUPAC Name]
1-[(5-Chloro-2-ethoxy-4-methylphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazole [ACD/IUPAC Name]
1-[(5-Chloro-2-éthoxy-4-méthylphényl)sulfonyl]-3,5-diméthyl-1H-pyrazole [French] [ACD/IUPAC Name]
1H-Pyrazole, 1-[(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl]-3,5-dimethyl- [ACD/Index Name]
1-((5-chloro-2-ethoxy-4-methylphenyl)sulfonyl)-3,5-dimethyl-1H-pyrazole
1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-3,5-dimethylpyrazole
4-chloro-2-[(3,5-dimethyl-1H-pyrazol-1-yl)sulfonyl]-5-methylphenyl ethyl ether
944782-17-6 [RN]
AC1LO4T6
AGN-PC-0K2P0O
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43028058 [DBID]
ZINC01068811 [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: 501.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.8±32.9 °C
    Index of Refraction: 1.589
    Molar Refractivity: 84.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 834.31
    ACD/KOC (pH 5.5): 4292.28
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 834.31
    ACD/KOC (pH 7.4): 4292.28
    Polar Surface Area: 70 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 43.1±7.0 dyne/cm
    Molar Volume: 249.1±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-008  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  2.023
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.705E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -8.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7045
   Biowin2 (Non-Linear Model)     :   0.5753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9833  (months      )
   Biowin4 (Primary Survey Model) :   3.0795  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1342
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8434
 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):  0.000132 Pa (9.89E-007 mm Hg)
  Log Koa (Koawin est  ): 12.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.451 
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5814 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2038
      Log Koc:  3.309 

 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 = 2.558 (BCF = 361.3)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.293E+007  hours   (5.388E+005 days)
    Half-Life from Model Lake : 1.411E+008  hours   (5.878E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.000771        1.24         1000       
   Water     8.28            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.33            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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