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

1-[(5-Chloro-2-propoxyphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazole

  • Molecular FormulaC14H17ClN2O3S
  • Average mass328.814 Da
  • Monoisotopic mass328.064850 Da
  • ChemSpider ID17088349

More details:

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

1-[(5-Chlor-2-propoxyphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazol [German] [ACD/IUPAC Name]
1-[(5-Chloro-2-propoxyphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazole [ACD/IUPAC Name]
1-[(5-Chloro-2-propoxyphényl)sulfonyl]-3,5-diméthyl-1H-pyrazole [French] [ACD/IUPAC Name]
1H-Pyrazole, 1-[(5-chloro-2-propoxyphenyl)sulfonyl]-3,5-dimethyl- [ACD/Index Name]
1-(5-chloro-2-propoxyphenyl)sulfonyl-3,5-dimethylpyrazole
2-[(3,5-dimethylpyrazolyl)sulfonyl]-4-chloro-1-propoxybenzene
942702-15-0 [RN]
AGN-PC-013SB5
AKOS001430345
AP-263/43418664
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 499.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 256.1±31.5 °C
    Index of Refraction: 1.588
    Molar Refractivity: 84.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 193.33
    ACD/KOC (pH 5.5): 1507.10
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 193.33
    ACD/KOC (pH 7.4): 1507.10
    Polar Surface Area: 70 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 250.0±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-008  (Modified Grain method)
    Subcooled liquid VP: 9.88E-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):  2.259
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.194E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -8.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6498
   Biowin2 (Non-Linear Model)     :   0.4321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0581  (months      )
   Biowin4 (Primary Survey Model) :   3.1481  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1504
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5410
 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 (9.88E-007 mm Hg)
  Log Koa (Koawin est  ): 12.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.451 
       Mackay model           :  0.646 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.7161 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 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    :  2273
      Log Koc:  3.357 

 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 = 2.515 (BCF = 327)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+007  hours   (4.477E+005 days)
    Half-Life from Model Lake : 1.172E+008  hours   (4.884E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.000931        1.22         1000       
   Water     8.39            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  3.8             1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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