ChemSpider 2D Image | 2-{4-[(4-Benzyl-1-piperazinyl)sulfonyl]-3,5-dimethylphenyl}-1,2-thiazinane 1,1-dioxide | C23H31N3O4S2

2-{4-[(4-Benzyl-1-piperazinyl)sulfonyl]-3,5-dimethylphenyl}-1,2-thiazinane 1,1-dioxide

  • Molecular FormulaC23H31N3O4S2
  • Average mass477.640 Da
  • Monoisotopic mass477.175598 Da
  • ChemSpider ID21372522

More details:

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

1,1-Dioxyde de 2-{4-[(4-benzyl-1-pipérazinyl)sulfonyl]-3,5-diméthylphényl}-1,2-thiazinane [French] [ACD/IUPAC Name]
2-{4-[(4-Benzyl-1-piperazinyl)sulfonyl]-3,5-dimethylphenyl}-1,2-thiazinan-1,1-dioxid [German] [ACD/IUPAC Name]
2-{4-[(4-Benzyl-1-piperazinyl)sulfonyl]-3,5-dimethylphenyl}-1,2-thiazinane 1,1-dioxide [ACD/IUPAC Name]
2H-1,2-Thiazine, 2-[3,5-dimethyl-4-[[4-(phenylmethyl)-1-piperazinyl]sulfonyl]phenyl]tetrahydro-, 1,1-dioxide [ACD/Index Name]
2-(3,5-dimethyl-4-{[4-benzylpiperazinyl]sulfonyl}phenyl)-1,2-thiazaperhydroine-1,1-dione
2-[4-(4-benzylpiperazin-1-yl)sulfonyl-3,5-dimethylphenyl]thiazinane 1,1-dioxide
2-{4-[(4-benzylpiperazin-1-yl)sulfonyl]-3,5-dimethylphenyl}-1,2-thiazinane 1,1-dioxide
919967-18-3 [RN]
AGN-PC-04GLNP
AKOS003065203
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 660.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±3.0 kJ/mol
    Flash Point: 353.0±34.3 °C
    Index of Refraction: 1.615
    Molar Refractivity: 127.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 78.96
    ACD/KOC (pH 5.5): 700.52
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 121.78
    ACD/KOC (pH 7.4): 1080.46
    Polar Surface Area: 95 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 365.5±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-014  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  3.547
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.647E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -11.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5523
   Biowin2 (Non-Linear Model)     :   0.0455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7612  (months      )
   Biowin4 (Primary Survey Model) :   2.7384  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5511
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3996
 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):  3.07E-009 Pa (2.3E-011 mm Hg)
  Log Koa (Koawin est  ): 15.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  978 
       Octanol/air (Koa) model:  337 
   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 = 163.1020 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.787 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    :  2.363E+005
      Log Koc:  5.373 

 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 = 2.416 (BCF = 260.7)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.398E+009  hours   (2.666E+008 days)
    Half-Life from Model Lake : 6.979E+010  hours   (2.908E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.0249          1.57         1000       
   Water     11.2            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  3.8             1.3e+004     0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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