Found 233 results

Search term: MF = 'C_{18}H_{26}N_{2}O_{6}S_{2}'
ChemSpider 2D Image | 1-(4-{(3S,4R)-4-[(2-Methoxy-5-methylphenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thiophenyl}-1-piperazinyl)ethanone | C18H26N2O6S2

1-(4-{(3S,4R)-4-[(2-Methoxy-5-methylphenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thiophenyl}-1-piperazinyl)ethanone

  • Molecular FormulaC18H26N2O6S2
  • Average mass430.539 Da
  • Monoisotopic mass430.123230 Da
  • ChemSpider ID20520389

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(4-{(3S,4R)-4-[(2-Methoxy-5-methylphenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thiophenyl}-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
1-(4-{(3S,4R)-4-[(2-Methoxy-5-methylphenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thiophenyl}-1-piperazinyl)ethanone [ACD/IUPAC Name]
1-(4-{(3S,4R)-4-[(2-Méthoxy-5-méthylphényl)sulfonyl]-1,1-dioxydotétrahydro-3-thiophényl}-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[(3S,4R)-tetrahydro-4-[(2-methoxy-5-methylphenyl)sulfonyl]-1,1-dioxido-3-thienyl]-1-piperazinyl]- [ACD/Index Name]
1-(4-{(3S,4R)-4-[(2-methoxy-5-methylphenyl)sulfonyl]-1,1-dioxidotetrahydrothiophen-3-yl}piperazin-1-yl)ethanone
1-[4-[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
1176585-89-9 [RN]
4-{(3S,4R)-4-[(2-methoxy-5-methylphenyl)sulfonyl]-1,1-dioxothiolan-3-yl}-1-acetylpiperazine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 727.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.2±3.0 kJ/mol
    Flash Point: 393.8±32.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 105.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.09
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.82
    ACD/LogD (pH 7.4): -0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.88
    Polar Surface Area: 118 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 316.3±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) =  -1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-013  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  3063
       log Kow used: -1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.790E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.76  (KowWin est)
  Log Kaw used:  -19.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7340
   Biowin2 (Non-Linear Model)     :   0.5471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8058  (months      )
   Biowin4 (Primary Survey Model) :   3.1526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1215
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0870
 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):  3.55E-008 Pa (2.66E-010 mm Hg)
  Log Koa (Koawin est  ): 17.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.6 
       Octanol/air (Koa) model:  9.16E+004 
   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 = 162.0826 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 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    :  3139
      Log Koc:  3.497 

 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: -1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+018  hours   (4.44E+016 days)
    Half-Life from Model Lake : 1.163E+019  hours   (4.844E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.47e-011       1.58         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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