ChemSpider 2D Image | N-{4-[(4-Methyl-1-piperidinyl)sulfonyl]phenyl}-2-(1-naphthyloxy)acetamide | C24H26N2O4S

N-{4-[(4-Methyl-1-piperidinyl)sulfonyl]phenyl}-2-(1-naphthyloxy)acetamide

  • Molecular FormulaC24H26N2O4S
  • Average mass438.539 Da
  • Monoisotopic mass438.161316 Da
  • ChemSpider ID875365

More details:

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

Acetamide, N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-2-(1-naphthalenyloxy)- [ACD/Index Name]
N-{4-[(4-Methyl-1-piperidinyl)sulfonyl]phenyl}-2-(1-naphthyloxy)acetamid [German] [ACD/IUPAC Name]
N-{4-[(4-Methyl-1-piperidinyl)sulfonyl]phenyl}-2-(1-naphthyloxy)acetamide [ACD/IUPAC Name]
N-{4-[(4-Méthyl-1-pipéridinyl)sulfonyl]phényl}-2-(1-naphtyloxy)acétamide [French] [ACD/IUPAC Name]
443734-99-4 [RN]
AC1LK87T
AGN-PC-0JZDMJ
ARONIS002914
MFCD03168326
MolPort-001-531-044
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41328945 [DBID]
ZINC00675078 [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: 1.637
    Molar Refractivity: 122.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1715.56
    ACD/KOC (pH 5.5): 7190.94
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1715.55
    ACD/KOC (pH 7.4): 7190.90
    Polar Surface Area: 84 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 340.4±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-015  (Modified Grain method)
    Subcooled liquid VP: 5.29E-012 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):  0.03284
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -12.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8808
   Biowin2 (Non-Linear Model)     :   0.8483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1177  (months      )
   Biowin4 (Primary Survey Model) :   3.4976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0391
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0977
 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):  7.05E-010 Pa (5.29E-012 mm Hg)
  Log Koa (Koawin est  ): 17.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E+003 
       Octanol/air (Koa) model:  2.18E+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 = 234.2241 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 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    :  1.522E+005
      Log Koc:  5.183 

 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 = 3.564 (BCF = 3663)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.284E+011  hours   (5.349E+009 days)
    Half-Life from Model Lake : 1.401E+012  hours   (5.836E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.00621         1.1          1000       
   Water     4.36            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  40.3            1.3e+004     0          
     Persistence Time: 3.74e+003 hr

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