ChemSpider 2D Image | 1-[(1-Ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-thienylsulfonyl)piperazine | C14H20N4O4S3

1-[(1-Ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-thienylsulfonyl)piperazine

  • Molecular FormulaC14H20N4O4S3
  • Average mass404.528 Da
  • Monoisotopic mass404.064667 Da
  • ChemSpider ID12532202

More details:

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

1-[(1-Ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-thienylsulfonyl)piperazin [German] [ACD/IUPAC Name]
1-[(1-Ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-thienylsulfonyl)piperazine [ACD/IUPAC Name]
1-[(1-Éthyl-5-méthyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-thiénylsulfonyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-thienylsulfonyl)- [ACD/Index Name]
1-(1-Ethyl-5-methyl-1H-pyrazole-4-sulfonyl)-4-(thiophene-2-sulfonyl)-piperazine
1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
1-(1-ETHYL-5-METHYLPYRAZOL-4-YLSULFONYL)-4-(THIOPHENE-2-SULFONYL)PIPERAZINE
1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4-(thiophen-2-ylsulfonyl)piperazine
1-[(1-ETHYL-5-METHYL-1H-PYRAZOL-4-YL)SULFONYL]-4-(THIOPHENE-2-SULFONYL)PIPERAZINE
1-ethyl-5-methyl-4-{[4-(2-thienylsulfonyl)piperazinyl]sulfonyl}pyrazole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 602.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 318.0±34.3 °C
    Index of Refraction: 1.697
    Molar Refractivity: 101.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.32
    ACD/KOC (pH 5.5): 210.08
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.32
    ACD/KOC (pH 7.4): 210.08
    Polar Surface Area: 138 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 66.0±7.0 dyne/cm
    Molar Volume: 262.9±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-012  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  322.1
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  497.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.700E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -10.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6096
   Biowin2 (Non-Linear Model)     :   0.1036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2304  (months      )
   Biowin4 (Primary Survey Model) :   3.1956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2882
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4510
 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):  1.55E-007 Pa (1.16E-009 mm Hg)
  Log Koa (Koawin est  ): 11.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.4 
       Octanol/air (Koa) model:  0.202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4459 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.315 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    :  4219
      Log Koc:  3.625 

 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 = 0.157 (BCF = 1.434)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.075E+009  hours   (1.281E+008 days)
    Half-Life from Model Lake : 3.354E+010  hours   (1.398E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00468         4.63         1000       
   Water     41.9            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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