ChemSpider 2D Image | 2-(4-Chlorophenoxy)-N-[4-(phenylsulfamoyl)phenyl]acetamide | C20H17ClN2O4S

2-(4-Chlorophenoxy)-N-[4-(phenylsulfamoyl)phenyl]acetamide

  • Molecular FormulaC20H17ClN2O4S
  • Average mass416.878 Da
  • Monoisotopic mass416.059753 Da
  • ChemSpider ID875447

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

2-(4-Chlorophenoxy)-N-[4-(phenylsulfamoyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-N-[4-(phénylsulfamoyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-N-[4-(phenylsulfamoyl)phenyl]acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(4-chlorophenoxy)-N-[4-[(phenylamino)sulfonyl]phenyl]- [ACD/Index Name]
2-(4-Chloro-phenoxy)-N-(4-phenylsulfamoyl-phenyl)-acetamide
2-(4-chlorophenoxy)-N-{4-[(phenylamino)sulfonyl]phenyl}acetamide
651296-10-5 [RN]
AC1LK8FZ
AGN-PC-0JZDOB
AKOS000495836
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41416065 [DBID]
ZINC00675276 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.663
    Molar Refractivity: 108.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 786.09
    ACD/KOC (pH 5.5): 4112.47
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 749.50
    ACD/KOC (pH 7.4): 3921.03
    Polar Surface Area: 93 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 292.0±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-013  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  0.1869
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.111E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -12.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8368
   Biowin2 (Non-Linear Model)     :   0.8596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9810  (months      )
   Biowin4 (Primary Survey Model) :   3.3684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0438
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9525
 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):  5.76E-009 Pa (4.32E-011 mm Hg)
  Log Koa (Koawin est  ): 17.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  521 
       Octanol/air (Koa) model:  6.4E+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 =  55.8642 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.298 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    :  4.247E+004
      Log Koc:  4.628 

 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 = 3.005 (BCF = 1012)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.973E+011  hours   (8.219E+009 days)
    Half-Life from Model Lake : 2.152E+012  hours   (8.967E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.00092         4.6          1000       
   Water     6.87            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  13.8            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

    Click to predict properties on the Chemicalize site


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