ChemSpider 2D Image | 2-(4-Isopropylphenoxy)-N-{4-[methyl(phenyl)sulfamoyl]phenyl}acetamide | C24H26N2O4S

2-(4-Isopropylphenoxy)-N-{4-[methyl(phenyl)sulfamoyl]phenyl}acetamide

  • Molecular FormulaC24H26N2O4S
  • Average mass438.539 Da
  • Monoisotopic mass438.161316 Da
  • ChemSpider ID1031983

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

2-(4-Isopropylphenoxy)-N-{4-[methyl(phenyl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
2-(4-Isopropylphenoxy)-N-{4-[methyl(phenyl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
2-(4-Isopropylphénoxy)-N-{4-[méthyl(phényl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-(1-methylethyl)phenoxy]-N-[4-[(methylphenylamino)sulfonyl]phenyl]- [ACD/Index Name]
2-(4-isopropylphenoxy)-N-(4-{[methyl(phenyl)amino]sulfonyl}phenyl)acetamide
2-(4-Isopropyl-phenoxy)-N-[4-(methyl-phenyl-sulfamoyl)-phenyl]-acetamide
2-(4-isopropylphenoxy)-N-{4-[(methylanilino)sulfonyl]phenyl}acetamide
2-[4-(methylethyl)phenoxy]-N-{4-[(methylphenylamino)sulfonyl]phenyl}acetamide
714278-66-7 [RN]
AC1LNSMN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42613111 [DBID]
ZINC01003984 [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: 1.618
    Molar Refractivity: 122.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 615.96
    ACD/KOC (pH 5.5): 3454.33
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 615.96
    ACD/KOC (pH 7.4): 3454.31
    Polar Surface Area: 84 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 348.6±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-014  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.009451
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.016E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -10.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0636
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0649  (months      )
   Biowin4 (Primary Survey Model) :   3.4339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1229
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8703
 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):  3.09E-009 Pa (2.32E-011 mm Hg)
  Log Koa (Koawin est  ): 17.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  970 
       Octanol/air (Koa) model:  2.72E+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 =  48.7609 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.632 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    :  1.662E+005
      Log Koc:  5.221 

 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 = 4.052 (BCF = 1.126e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.761E+009  hours   (1.567E+008 days)
    Half-Life from Model Lake : 4.103E+010  hours   (1.71E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.0256          5.27         1000       
   Water     2.26            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  55.4            1.3e+004     0          
     Persistence Time: 4.71e+003 hr

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