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Search term: MF = 'C_{21}H_{26}N_{2}O_{4}S'
ChemSpider 2D Image | 2-(2,6-Dimethylphenoxy)-N-[4-(1-piperidinylsulfonyl)phenyl]acetamide | C21H26N2O4S

2-(2,6-Dimethylphenoxy)-N-[4-(1-piperidinylsulfonyl)phenyl]acetamide

  • Molecular FormulaC21H26N2O4S
  • Average mass402.507 Da
  • Monoisotopic mass402.161316 Da
  • ChemSpider ID1652885

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

2-(2,6-Dimethylphenoxy)-N-[4-(1-piperidinylsulfonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(2,6-Dimethylphenoxy)-N-[4-(1-piperidinylsulfonyl)phenyl]acetamide [ACD/IUPAC Name]
2-(2,6-Diméthylphénoxy)-N-[4-(1-pipéridinylsulfonyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2,6-dimethylphenoxy)-N-[4-(1-piperidinylsulfonyl)phenyl]- [ACD/Index Name]
2-(2,6-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
2-(2,6-dimethylphenoxy)-N-[4-(piperidin-1-ylsulfonyl)phenyl]acetamide
2-(2,6-Dimethyl-phenoxy)-N-[4-(piperidine-1-sulfonyl)-phenyl]-acetamide
2-(2,6-dimethylphenoxy)-N-[4-(piperidylsulfonyl)phenyl]acetamide
651017-98-0 [RN]
MFCD04106254
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42138566 [DBID]
ZINC02858682 [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: 1.602
    Molar Refractivity: 109.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 732.13
    ACD/KOC (pH 5.5): 3909.09
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 732.13
    ACD/KOC (pH 7.4): 3909.07
    Polar Surface Area: 84 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 318.8±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-013  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.1471
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.804E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -11.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0073
   Biowin2 (Non-Linear Model)     :   0.9673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0476  (months      )
   Biowin4 (Primary Survey Model) :   3.4125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1250
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5394
 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):  2.07E-008 Pa (1.55E-010 mm Hg)
  Log Koa (Koawin est  ): 16.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  145 
       Octanol/air (Koa) model:  7.35E+003 
   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 =  65.1215 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.971 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    :  2.267E+004
      Log Koc:  4.355 

 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 = 3.180 (BCF = 1512)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.31E+010  hours   (5.456E+008 days)
    Half-Life from Model Lake : 1.429E+011  hours   (5.952E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.00323         3.94         1000       
   Water     6.11            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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