ChemSpider 2D Image | 3-[(4-Methylphenyl)sulfonyl]-1-[4-(2-thienylsulfonyl)-1-piperazinyl]-1-propanone | C18H22N2O5S3

3-[(4-Methylphenyl)sulfonyl]-1-[4-(2-thienylsulfonyl)-1-piperazinyl]-1-propanone

  • Molecular FormulaC18H22N2O5S3
  • Average mass442.573 Da
  • Monoisotopic mass442.069092 Da
  • ChemSpider ID12536034

More details:

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

1-Propanone, 3-[(4-methylphenyl)sulfonyl]-1-[4-(2-thienylsulfonyl)-1-piperazinyl]- [ACD/Index Name]
3-[(4-Methylphenyl)sulfonyl]-1-[4-(2-thienylsulfonyl)-1-piperazinyl]-1-propanon [German] [ACD/IUPAC Name]
3-[(4-Methylphenyl)sulfonyl]-1-[4-(2-thienylsulfonyl)-1-piperazinyl]-1-propanone [ACD/IUPAC Name]
3-[(4-Méthylphényl)sulfonyl]-1-[4-(2-thiénylsulfonyl)-1-pipérazinyl]-1-propanone [French] [ACD/IUPAC Name]
3-[(4-Methylphenyl)sulfonyl]-1-[4-(2-thienylsulfonyl)piperazin-1-yl]propan-1-one
1-[4-(Thiophene-2-sulfonyl)-piperazin-1-yl]-3-(toluene-4-sulfonyl)-propan-1-one
1-{3-[(4-methylphenyl)sulfonyl]propanoyl}-4-(2-thienylsulfonyl)piperazine
3-(4-METHYLBENZENESULFONYL)-1-[4-(THIOPHENE-2-SULFONYL)PIPERAZIN-1-YL]PROPAN-1-ONE
3-(4-methylphenyl)sulfonyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
3-[(4-methylphenyl)sulfonyl]-1-[4-(2-thienylsulfonyl)piperazinyl]propan-1-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 694.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.7±3.0 kJ/mol
    Flash Point: 373.7±34.3 °C
    Index of Refraction: 1.615
    Molar Refractivity: 110.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.41
    ACD/KOC (pH 5.5): 173.26
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.41
    ACD/KOC (pH 7.4): 173.26
    Polar Surface Area: 137 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 315.5±3.0 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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-014  (Modified Grain method)
    Subcooled liquid VP: 3.95E-011 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):  421.1
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  704.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -15.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8017
   Biowin2 (Non-Linear Model)     :   0.4982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0921  (months      )
   Biowin4 (Primary Survey Model) :   3.3461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2011
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1996
 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):  5.27E-009 Pa (3.95E-011 mm Hg)
  Log Koa (Koawin est  ): 16.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  570 
       Octanol/air (Koa) model:  2.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.3240 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.746E+004
      Log Koc:  4.439 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.044E+014  hours   (4.349E+012 days)
    Half-Life from Model Lake : 1.139E+015  hours   (4.745E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.36e-006       3.28         1000       
   Water     46.1            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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