ChemSpider 2D Image | 3-Methyl-N-[4-(1-piperidinylsulfonyl)phenyl]benzamide | C19H22N2O3S

3-Methyl-N-[4-(1-piperidinylsulfonyl)phenyl]benzamide

  • Molecular FormulaC19H22N2O3S
  • Average mass358.455 Da
  • Monoisotopic mass358.135101 Da
  • ChemSpider ID872863

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

3-Methyl-N-[4-(1-piperidinylsulfonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3-Methyl-N-[4-(1-piperidinylsulfonyl)phenyl]benzamide [ACD/IUPAC Name]
3-Méthyl-N-[4-(1-pipéridinylsulfonyl)phényl]benzamide [French] [ACD/IUPAC Name]
3-METHYL-N-[4-(PIPERIDINE-1-SULFONYL)PHENYL]BENZAMIDE
Benzamide, 3-methyl-N-[4-(1-piperidinylsulfonyl)phenyl]- [ACD/Index Name]
(3-methylphenyl)-N-[4-(piperidylsulfonyl)phenyl]carboxamide
314765-66-7 [RN]
3-METHYL-N-(4-PIPERIDIN-1-YLSULFONYLPHENYL)BENZAMIDE
3-methyl-N-[4-(piperidin-1-ylsulfonyl)phenyl]benzamide
3-Methyl-N-[4-(piperidine-1-sulfonyl)-phenyl]-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/13569026 [DBID]
BAS 02058551 [DBID]
EU-0011632 [DBID]
ZINC00670705 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.620
    Molar Refractivity: 98.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 194.66
    ACD/KOC (pH 5.5): 1514.51
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 194.66
    ACD/KOC (pH 7.4): 1514.51
    Polar Surface Area: 75 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 279.9±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-012  (Modified Grain method)
    Subcooled liquid VP: 1.26E-009 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):  1.036
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.959E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -10.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8417
   Biowin2 (Non-Linear Model)     :   0.7662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0218
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4671
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 15.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5767 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.198 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    :  7239
      Log Koc:  3.860 

 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 = 2.659 (BCF = 456.2)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.111E+009  hours   (8.798E+007 days)
    Half-Life from Model Lake : 2.303E+010  hours   (9.597E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.00399         8.4          1000       
   Water     10.4            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  5.67            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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