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ChemSpider 2D Image | N-[4-(4-ACETAMIDOBENZENESULFONAMIDO)PHENYL]-N-METHYLACETAMIDE | C17H19N3O4S

N-[4-(4-ACETAMIDOBENZENESULFONAMIDO)PHENYL]-N-METHYLACETAMIDE

  • Molecular FormulaC17H19N3O4S
  • Average mass361.415 Da
  • Monoisotopic mass361.109619 Da
  • ChemSpider ID1143909

More details:

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

Acetamide, N-[4-[[[4-(acetylamino)phenyl]sulfonyl]amino]phenyl]-N-methyl- [ACD/Index Name]
N-(4-{[(4-Acetamidophenyl)sulfonyl]amino}phenyl)-N-methylacetamid [German] [ACD/IUPAC Name]
N-(4-{[(4-Acetamidophenyl)sulfonyl]amino}phenyl)-N-methylacetamide [ACD/IUPAC Name]
N-(4-{[(4-Acétamidophényl)sulfonyl]amino}phényl)-N-méthylacétamide [French] [ACD/IUPAC Name]
N-[4-(4-ACETAMIDOBENZENESULFONAMIDO)PHENYL]-N-METHYLACETAMIDE
314767-69-6 [RN]
MFCD01134277
N-[4-({[4-(acetylamino)phenyl]sulfonyl}amino)phenyl]-N-methylacetamide
N-[4-(4-Acetylamino-benzenesulfonylamino)-phenyl]-N-methyl-acetamide
N-[4-[[4-[acetyl(methyl)amino]phenyl]sulfamoyl]phenyl]acetamide

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

BIM-0033623.P001 [DBID]
CBMicro_033761 [DBID]
ZINC01211902 [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: 1.640
    Molar Refractivity: 94.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.03
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 3.49
    ACD/KOC (pH 5.5): 85.04
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.17
    ACD/KOC (pH 7.4): 77.40
    Polar Surface Area: 104 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 263.3±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  355.4
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.430E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -12.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9958
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0428
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3018
 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):  2.49E-008 Pa (1.87E-010 mm Hg)
  Log Koa (Koawin est  ): 13.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  14.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7314 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.988 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    :  2592
      Log Koc:  3.414 

 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 = 0.357 (BCF = 2.274)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+011  hours   (4.67E+009 days)
    Half-Life from Model Lake : 1.223E+012  hours   (5.095E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000958        9.98         1000       
   Water     35.3            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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