ChemSpider 2D Image | 1-{2-(Benzylsulfonyl)-4-[(4-methylphenyl)sulfonyl]-1,3-thiazol-5-yl}-4-methylpiperidine | C23H26N2O4S3

1-{2-(Benzylsulfonyl)-4-[(4-methylphenyl)sulfonyl]-1,3-thiazol-5-yl}-4-methylpiperidine

  • Molecular FormulaC23H26N2O4S3
  • Average mass490.659 Da
  • Monoisotopic mass490.105469 Da
  • ChemSpider ID1086707

More details:

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

1-{2-(Benzylsulfonyl)-4-[(4-methylphenyl)sulfonyl]-1,3-thiazol-5-yl}-4-methylpiperidin [German] [ACD/IUPAC Name]
1-{2-(Benzylsulfonyl)-4-[(4-methylphenyl)sulfonyl]-1,3-thiazol-5-yl}-4-methylpiperidine [ACD/IUPAC Name]
1-{2-(Benzylsulfonyl)-4-[(4-méthylphényl)sulfonyl]-1,3-thiazol-5-yl}-4-méthylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-methyl-1-[4-[(4-methylphenyl)sulfonyl]-2-[(phenylmethyl)sulfonyl]-5-thiazolyl]- [ACD/Index Name]
4-Methyl-1-[2-phenylmethanesulfonyl-4-(toluene-4-sulfonyl)-thiazol-5-yl]-piperidine

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

ZINC01118782 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 699.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 377.0±34.3 °C
Index of Refraction: 1.609
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 579.56
ACD/KOC (pH 5.5): 3306.95
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 579.56
ACD/KOC (pH 7.4): 3306.95
Polar Surface Area: 129 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 371.5±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-015  (Modified Grain method)
    Subcooled liquid VP: 5.85E-012 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):  0.147
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.036E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -14.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4915
   Biowin2 (Non-Linear Model)     :   0.0218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8072  (months      )
   Biowin4 (Primary Survey Model) :   2.7882  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6809
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7787
 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):  7.8E-010 Pa (5.85E-012 mm Hg)
  Log Koa (Koawin est  ): 18.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E+003 
       Octanol/air (Koa) model:  1.85E+006 
   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 =  42.0510 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.052 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    :  4.702E+005
      Log Koc:  5.672 

 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 = 2.679 (BCF = 477.3)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.629E+013  hours   (6.789E+011 days)
    Half-Life from Model Lake : 1.777E+014  hours   (7.406E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.000108        6.11         1000       
   Water     7.9             1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  6.03            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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