ChemSpider 2D Image | N-{3-[(4-Benzyl-1-piperidinyl)carbonyl]phenyl}-3-methoxybenzenesulfonamide | C26H28N2O4S

N-{3-[(4-Benzyl-1-piperidinyl)carbonyl]phenyl}-3-methoxybenzenesulfonamide

  • Molecular FormulaC26H28N2O4S
  • Average mass464.577 Da
  • Monoisotopic mass464.176971 Da
  • ChemSpider ID853452

More details:

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

Benzenesulfonamide, 3-methoxy-N-[3-[[4-(phenylmethyl)-1-piperidinyl]carbonyl]phenyl]- [ACD/Index Name]
N-{3-[(4-Benzyl-1-piperidinyl)carbonyl]phenyl}-3-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-{3-[(4-Benzyl-1-pipéridinyl)carbonyl]phényl}-3-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-{3-[(4-Benzyl-1-piperidinyl)carbonyl]phenyl}-3-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
690643-30-2 [RN]
AC1LK4DK
AGN-PC-0JYYRF
AKOS000813233
LBWMIIYIHSDMEN-UHFFFAOYSA-N
MCULE-9872686919
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-750/42594518 [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: 655.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±3.0 kJ/mol
    Flash Point: 350.4±34.3 °C
    Index of Refraction: 1.625
    Molar Refractivity: 129.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1396.29
    ACD/KOC (pH 5.5): 6200.56
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1148.18
    ACD/KOC (pH 7.4): 5098.77
    Polar Surface Area: 84 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 366.0±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-014  (Modified Grain method)
    Subcooled liquid VP: 1.8E-011 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):  0.07356
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.008E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -12.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0512
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0073  (months      )
   Biowin4 (Primary Survey Model) :   3.3964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2052
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2181
 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):  2.4E-009 Pa (1.8E-011 mm Hg)
  Log Koa (Koawin est  ): 17.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+003 
       Octanol/air (Koa) model:  1.69E+005 
   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 =  60.2579 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.130 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    :  2.145E+005
      Log Koc:  5.331 

 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 = 3.100 (BCF = 1258)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.179E+011  hours   (1.741E+010 days)
    Half-Life from Model Lake : 4.559E+012  hours   (1.899E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.00111         4.26         1000       
   Water     6.46            1.44e+003    1000       
   Soil      76.6            2.88e+003    1000       
   Sediment  16.9            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

    Click to predict properties on the Chemicalize site


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