ChemSpider 2D Image | 1-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(2-methoxy-5-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide | C17H23N3O5S2

1-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(2-methoxy-5-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

  • Molecular FormulaC17H23N3O5S2
  • Average mass413.512 Da
  • Monoisotopic mass413.107910 Da
  • ChemSpider ID21087269

More details:

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

1-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(2-methoxy-5-methylphenyl)-3,5-dimethyl-1H-pyrazol-4-sulfonamid [German] [ACD/IUPAC Name]
1-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(2-methoxy-5-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide [ACD/IUPAC Name]
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-N-(2-methoxy-5-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
1-(1,1-Dioxydotétrahydro-3-thiophényl)-N-(2-méthoxy-5-méthylphényl)-3,5-diméthyl-1H-pyrazole-4-sulfonamide [French] [ACD/IUPAC Name]
1H-Pyrazole-4-sulfonamide, N-(2-methoxy-5-methylphenyl)-3,5-dimethyl-1-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
1-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(2-methoxy-5-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
942704-40-7 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 657.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 351.4±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 103.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.43
ACD/KOC (pH 5.5): 146.03
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 5.83
ACD/KOC (pH 7.4): 114.61
Polar Surface Area: 124 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 284.5±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-012  (Modified Grain method)
    Subcooled liquid VP: 7.68E-010 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):  69.62
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.767E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -12.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8466
   Biowin2 (Non-Linear Model)     :   0.7533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0027  (months      )
   Biowin4 (Primary Survey Model) :   3.1227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1017
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7877
 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):  1.02E-007 Pa (7.68E-010 mm Hg)
  Log Koa (Koawin est  ): 13.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.3 
       Octanol/air (Koa) model:  22.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.8198 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1024
      Log Koc:  3.010 

 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 = 0.706 (BCF = 5.082)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.689E+010  hours   (2.787E+009 days)
    Half-Life from Model Lake : 7.297E+011  hours   (3.04E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000259        1.74         1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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