ChemSpider 2D Image | 3-Methyl-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}benzamide | C20H24N2O3S

3-Methyl-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}benzamide

  • Molecular FormulaC20H24N2O3S
  • Average mass372.481 Da
  • Monoisotopic mass372.150757 Da
  • ChemSpider ID873092

More details:

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

3-Methyl-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}benzamid [German] [ACD/IUPAC Name]
3-Methyl-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}benzamide [ACD/IUPAC Name]
3-Méthyl-N-{4-[(4-méthyl-1-pipéridinyl)sulfonyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-methyl-N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]- [ACD/Index Name]
(3-methylphenyl)-N-{4-[(4-methylpiperidyl)sulfonyl]phenyl}carboxamide
327066-28-4 [RN]
3-methyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
3-METHYL-N-[4-(4-METHYLPIPERIDIN-1-YLSULFONYL)PHENYL]BENZAMIDE
3-Methyl-N-[4-(4-methyl-piperidine-1-sulfonyl)-phenyl]-benzamide
3-methyl-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/14789012 [DBID]
EU-0078391 [DBID]
ZINC00670983 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.602
    Molar Refractivity: 102.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 527.87
    ACD/KOC (pH 5.5): 3093.05
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 527.87
    ACD/KOC (pH 7.4): 3093.05
    Polar Surface Area: 75 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 299.9±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-012  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  0.3743
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.688E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -10.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8350
   Biowin2 (Non-Linear Model)     :   0.7287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2470  (months      )
   Biowin4 (Primary Survey Model) :   3.4472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0704
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3872
 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):  1.03E-007 Pa (7.75E-010 mm Hg)
  Log Koa (Koawin est  ): 15.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29 
       Octanol/air (Koa) model:  519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2660 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.978 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    :  1.172E+004
      Log Koc:  4.069 

 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 = 2.981 (BCF = 956.5)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.619E+009  hours   (6.745E+007 days)
    Half-Life from Model Lake : 1.766E+010  hours   (7.359E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00511         7.96         1000       
   Water     7.03            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


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