ChemSpider 2D Image | 2-(4-Methoxyphenyl)-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide | C19H22N2O5S

2-(4-Methoxyphenyl)-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide

  • Molecular FormulaC19H22N2O5S
  • Average mass390.453 Da
  • Monoisotopic mass390.124939 Da
  • ChemSpider ID4187543

More details:

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

2-(4-Methoxyphenyl)-N-[4-(4-morpholinylsulfonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-N-[4-(4-morpholinylsulfonyl)phényl]acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, 4-methoxy-N-[4-(4-morpholinylsulfonyl)phenyl]- [ACD/Index Name]
2-(4-methoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
2-(4-methoxyphenyl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]acetamide
2-(4-Methoxy-phenyl)-N-[4-(morpholine-4-sulfonyl)-phenyl]-acetamide
2-(4-METHOXYPHENYL)-N-[4-(MORPHOLINE-4-SULFONYL)PHENYL]ACETAMIDE
315675-90-2 [RN]
MFCD02020740

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

ZINC05555044 [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: 1.610
    Molar Refractivity: 101.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.61
    ACD/KOC (pH 5.5): 292.89
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.61
    ACD/KOC (pH 7.4): 292.89
    Polar Surface Area: 93 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 293.6±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.29E-013  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  41.54
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -14.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6110
   Biowin2 (Non-Linear Model)     :   0.3897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1405  (months      )
   Biowin4 (Primary Survey Model) :   3.4887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0368
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2559
 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):  3.43E-008 Pa (2.57E-010 mm Hg)
  Log Koa (Koawin est  ): 16.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.5 
       Octanol/air (Koa) model:  1.43E+004 
   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 = 105.2024 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 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    :  765.6
      Log Koc:  2.884 

 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 = 1.037 (BCF = 10.89)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.516E+013  hours   (6.318E+011 days)
    Half-Life from Model Lake : 1.654E+014  hours   (6.892E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       2.82e-006       2.44         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

    Click to predict properties on the Chemicalize site


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