ChemSpider 2D Image | MFCD00562793 | C17H15ClN2O2S2

MFCD00562793

  • Molecular FormulaC17H15ClN2O2S2
  • Average mass378.896 Da
  • Monoisotopic mass378.026337 Da
  • ChemSpider ID854681

More details:

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

1-((4-CHLOROPHENYL)SULFONYL)-3,5-DIMETHYL-1H-PYRAZOL-4-YL PHENYL SULFIDE
1-(4-Chloro-benzenesulfonyl)-3,5-dimethyl-4-phenylsulfanyl-1H-pyrazole
1-[(4-Chlorophenyl)sulfonyl]-3,5-dimethyl-4-(phenylsulfanyl)-1H-pyrazole [ACD/IUPAC Name]
1-[(4-Chlorophényl)sulfonyl]-3,5-diméthyl-4-(phénylsulfanyl)-1H-pyrazole [French] [ACD/IUPAC Name]
1-[(4-Chlorphenyl)sulfonyl]-3,5-dimethyl-4-(phenylsulfanyl)-1H-pyrazol [German] [ACD/IUPAC Name]
1H-Pyrazole, 1-[(4-chlorophenyl)sulfonyl]-3,5-dimethyl-4-(phenylthio)- [ACD/Index Name]
MFCD00562793
1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole
1-[(4-chlorobenzene)sulfonyl]-3,5-dimethyl-4-(phenylsulfanyl)-1H-pyrazole
1-[(4-chlorophenyl)sulfonyl]-3,5-dimethyl-1H-pyrazol-4-yl phenyl sulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/36012055 [DBID]
BAS 00321377 [DBID]
CBDivE_007814 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 516.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.2±32.9 °C
    Index of Refraction: 1.654
    Molar Refractivity: 102.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2923.49
    ACD/KOC (pH 5.5): 10531.44
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2923.49
    ACD/KOC (pH 7.4): 10531.44
    Polar Surface Area: 86 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 278.6±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.69E-008 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):  0.09925
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.736E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -9.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6222
   Biowin2 (Non-Linear Model)     :   0.1925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0276  (months      )
   Biowin4 (Primary Survey Model) :   3.0036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2520
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9504
 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):  2.25E-006 Pa (1.69E-008 mm Hg)
  Log Koa (Koawin est  ): 15.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33 
       Octanol/air (Koa) model:  280 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1360 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.541E+004
      Log Koc:  4.816 

 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 = 3.465 (BCF = 2918)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.065E+008  hours   (8.602E+006 days)
    Half-Life from Model Lake : 2.252E+009  hours   (9.384E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.00135         5.22         1000       
   Water     4.45            1.44e+003    1000       
   Soil      63.5            2.88e+003    1000       
   Sediment  32              1.3e+004     0          
     Persistence Time: 4.09e+003 hr

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