ChemSpider 2D Image | 2-(4-Methoxyphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide | C19H22N2O5S

2-(4-Methoxyphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide

  • Molecular FormulaC19H22N2O5S
  • Average mass390.453 Da
  • Monoisotopic mass390.124939 Da
  • ChemSpider ID876314

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

2-(4-Methoxyphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Methoxyphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Méthoxyphénoxy)-N-[4-(1-pyrrolidinylsulfonyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(4-methoxyphenoxy)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]acetamide
Acetamide, 2-(4-methoxyphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]- [ACD/Index Name]
2-(4-methoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
2-(4-methoxyphenoxy)-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]acetamide
2-(4-Methoxy-phenoxy)-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-acetamide
2-(4-methoxyphenoxy)-N-[4-(pyrrolidinylsulfonyl)phenyl]acetamide
497081-56-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08175976 [DBID]
EU-0016280 [DBID]
ZINC00676645 [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: 1.613
    Molar Refractivity: 101.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.81
    ACD/KOC (pH 5.5): 512.24
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.81
    ACD/KOC (pH 7.4): 512.23
    Polar Surface Area: 93 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 292.5±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-012  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  3.368
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.861E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -12.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0356
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1659  (months      )
   Biowin4 (Primary Survey Model) :   3.6441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2621
   Biowin6 (MITI Non-Linear Model):   0.0542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6728
 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):  4.28E-008 Pa (3.21E-010 mm Hg)
  Log Koa (Koawin est  ): 16.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  70.1 
       Octanol/air (Koa) model:  6.21E+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 =  41.8427 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.067 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    :  3200
      Log Koc:  3.505 

 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 = 2.021 (BCF = 104.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.527E+011  hours   (1.47E+010 days)
    Half-Life from Model Lake : 3.848E+012  hours   (1.603E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       7.28e-005       6.13         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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