ChemSpider 2D Image | 2-(3-Acetamidophenoxy)-N-[(4-chlorophenyl)sulfonyl]acetamide | C16H15ClN2O5S

2-(3-Acetamidophenoxy)-N-[(4-chlorophenyl)sulfonyl]acetamide

  • Molecular FormulaC16H15ClN2O5S
  • Average mass382.819 Da
  • Monoisotopic mass382.039032 Da
  • ChemSpider ID1063446

More details:

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

2-(3-Acetamidophenoxy)-N-[(4-chlorophenyl)sulfonyl]acetamide [ACD/IUPAC Name]
2-(3-Acétamidophénoxy)-N-[(4-chlorophényl)sulfonyl]acétamide [French] [ACD/IUPAC Name]
2-(3-Acetamidophenoxy)-N-[(4-chlorphenyl)sulfonyl]acetamid [German] [ACD/IUPAC Name]
2-[3-(acetylamino)phenoxy]-N-[(4-chlorophenyl)sulfonyl]acetamide
717863-11-1 [RN]
Acetamide, 2-[3-(acetylamino)phenoxy]-N-[(4-chlorophenyl)sulfonyl]- [ACD/Index Name]
2-(3-acetamidophenoxy)-N-((4-chlorophenyl)sulfonyl)acetamide
N-(4-CHLOROBENZENESULFONYL)-2-(3-ACETAMIDOPHENOXY)ACETAMIDE

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

MLS000051498 [DBID]
SMR000079900 [DBID]
ZINC01079378 [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: 1.612
Molar Refractivity: 92.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.78
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.72
Polar Surface Area: 110 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 267.1±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-014  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  115.1
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.694E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -11.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7249
   Biowin2 (Non-Linear Model)     :   0.6217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0343  (months      )
   Biowin4 (Primary Survey Model) :   3.4126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0169
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7731
 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):  2.53E-009 Pa (1.9E-011 mm Hg)
  Log Koa (Koawin est  ): 13.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  6.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.1051 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 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    :  857.6
      Log Koc:  2.933 

 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 = 0.680 (BCF = 4.79)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+010  hours   (8.463E+008 days)
    Half-Life from Model Lake : 2.216E+011  hours   (9.232E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.0258          1.75         1000       
   Water     30.1            1.44e+003    1000       
   Soil      69.8            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

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