ChemSpider 2D Image | 4-Methyl-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]benzenesulfonamide | C20H26N2O2S

4-Methyl-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]benzenesulfonamide

  • Molecular FormulaC20H26N2O2S
  • Average mass358.498 Da
  • Monoisotopic mass358.171509 Da
  • ChemSpider ID4458848

More details:

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

4-Methyl-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-[(1-méthyl-4-phényl-4-pipéridinyl)méthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methyl-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]- [ACD/Index Name]
[(1-methyl-4-phenyl(4-piperidyl))methyl][(4-methylphenyl)sulfonyl]amine
4-methyl-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]benzene-1-sulfonamide
4-methyl-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]benzenesulfonamide
728027-09-6 [RN]
MFCD06016525

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

A3861/0163989 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 497.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.4±31.5 °C
    Index of Refraction: 1.572
    Molar Refractivity: 102.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.66
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 21.58
    ACD/KOC (pH 7.4): 145.99
    Polar Surface Area: 58 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 312.4±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.77E-008 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):  19.95
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.719E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -8.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3704
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8872  (months      )
   Biowin4 (Primary Survey Model) :   2.8254  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1275
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1191
 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):  1.17E-005 Pa (8.77E-008 mm Hg)
  Log Koa (Koawin est  ): 12.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.6630 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.635E+005
      Log Koc:  5.561 

 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 = 2.409 (BCF = 256.7)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.976E+007  hours   (8.233E+005 days)
    Half-Life from Model Lake : 2.156E+008  hours   (8.982E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.00355         2.38         1000       
   Water     8.7             1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  2.88            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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