ChemSpider 2D Image | N-[4-(Benzylsulfamoyl)phenyl]-2-phenoxyacetamide | C21H20N2O4S

N-[4-(Benzylsulfamoyl)phenyl]-2-phenoxyacetamide

  • Molecular FormulaC21H20N2O4S
  • Average mass396.460 Da
  • Monoisotopic mass396.114380 Da
  • ChemSpider ID2259597

More details:

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

Acetamide, 2-phenoxy-N-[4-[[(phenylmethyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-[4-(Benzylsulfamoyl)phenyl]-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-[4-(Benzylsulfamoyl)phenyl]-2-phenoxyacetamide [ACD/IUPAC Name]
N-[4-(Benzylsulfamoyl)phényl]-2-phénoxyacétamide [French] [ACD/IUPAC Name]
819060-81-6 [RN]
MFCD05870977
N-(4-{[benzylamino]sulfonyl}phenyl)-2-phenoxyacetamide
N-(4-Benzylsulfamoyl-phenyl)-2-phenoxy-acetamide
N-{4-[(benzylamino)sulfonyl]phenyl}-2-phenoxyacetamide

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

AN-329/42875323 [DBID]
ZINC04850515 [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: 1.634
    Molar Refractivity: 108.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 387.90
    ACD/KOC (pH 5.5): 2480.89
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 387.86
    ACD/KOC (pH 7.4): 2480.68
    Polar Surface Area: 93 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 302.2±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-013  (Modified Grain method)
    Subcooled liquid VP: 6.62E-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):  1.057
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.785E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -12.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1570
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0367
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4348
 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):  8.83E-009 Pa (6.62E-011 mm Hg)
  Log Koa (Koawin est  ): 17.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  340 
       Octanol/air (Koa) model:  2.75E+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 =  41.9630 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.059 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    :  3.633E+004
      Log Koc:  4.560 

 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 = 2.441 (BCF = 276.2)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.433E+011  hours   (1.847E+010 days)
    Half-Life from Model Lake : 4.836E+012  hours   (2.015E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00045         6.12         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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