ChemSpider 2D Image | N-[4-(4-Methyl-piperidine-1-sulfonyl)-phenyl]-C-phenyl-methanesulfonamide | C19H24N2O4S2

N-[4-(4-Methyl-piperidine-1-sulfonyl)-phenyl]-C-phenyl-methanesulfonamide

  • Molecular FormulaC19H24N2O4S2
  • Average mass408.535 Da
  • Monoisotopic mass408.117737 Da
  • ChemSpider ID919954

More details:

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

Benzenemethanesulfonamide, N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]- [ACD/Index Name]
N-[4-(4-Methyl-piperidine-1-sulfonyl)-phenyl]-C-phenyl-methanesulfonamide
N-{4-[(4-Methyl-1-piperidinyl)sulfonyl]phenyl}-1-phenylmethanesulfonamide [ACD/IUPAC Name]
N-{4-[(4-Méthyl-1-pipéridinyl)sulfonyl]phényl}-1-phénylméthanesulfonamide [French] [ACD/IUPAC Name]
N-{4-[(4-Methyl-1-piperidinyl)sulfonyl]phenyl}-1-phenylmethansulfonamid [German] [ACD/IUPAC Name]
4-methyl-1-[(4-{[benzylsulfonyl]amino}phenyl)sulfonyl]piperidine
510740-53-1 [RN]
MFCD03616178
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylmethanesulfonamide
N-[4-(4-METHYLPIPERIDIN-1-YLSULFONYL)PHENYL]-1-PHENYLMETHANESULFONAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05277001 [DBID]
ZINC00792549 [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: 579.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.0±32.9 °C
    Index of Refraction: 1.616
    Molar Refractivity: 107.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 292.73
    ACD/KOC (pH 5.5): 2027.52
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 268.96
    ACD/KOC (pH 7.4): 1862.91
    Polar Surface Area: 100 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 306.0±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-012  (Modified Grain method)
    Subcooled liquid VP: 9.79E-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):  1.773
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -8.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6811
   Biowin2 (Non-Linear Model)     :   0.2702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3932
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3321
 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):  1.31E-007 Pa (9.79E-010 mm Hg)
  Log Koa (Koawin est  ): 12.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23 
       Octanol/air (Koa) model:  0.662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.5468 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.644 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    :  3.829E+004
      Log Koc:  4.583 

 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 = 2.171 (BCF = 148.3)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.43E+007  hours   (1.012E+006 days)
    Half-Life from Model Lake : 2.651E+008  hours   (1.105E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.123           5.29         1000       
   Water     14.8            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  1.85            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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