ChemSpider 2D Image | N-{4-[(4-Benzoylphenyl)sulfamoyl]phenyl}acetamide | C21H18N2O4S

N-{4-[(4-Benzoylphenyl)sulfamoyl]phenyl}acetamide

  • Molecular FormulaC21H18N2O4S
  • Average mass394.444 Da
  • Monoisotopic mass394.098724 Da
  • ChemSpider ID860640

More details:

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

Acetamide, N-[4-[[(4-benzoylphenyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(4-Benzoylphenyl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(4-Benzoylphenyl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(4-Benzoylphényl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
18267-97-5 [RN]
AC1LKMFO
acetamide, n-???[4-???[[(4-???benzoylphenyl)???amino]???sulfonyl]???phenyl]???-
AGN-PC-0JZ3EM
ARONIS018539
MFCD01134288
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11821853 [DBID]
BAS 00715307 [DBID]
EU-0003893 [DBID]
ZINC00647150 [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: 1.656
    Molar Refractivity: 106.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 91.04
    ACD/KOC (pH 5.5): 878.18
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 71.12
    ACD/KOC (pH 7.4): 686.02
    Polar Surface Area: 101 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 289.7±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-014  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  2.832
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.494E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -14.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9048
   Biowin2 (Non-Linear Model)     :   0.8092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4667  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1097
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2257
 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):  4.67E-009 Pa (3.5E-011 mm Hg)
  Log Koa (Koawin est  ): 17.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  643 
       Octanol/air (Koa) model:  2.43E+005 
   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 =  43.4207 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.956 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    :  9659
      Log Koc:  3.985 

 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 = 1.227 (BCF = 16.85)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.209E+013  hours   (5.036E+011 days)
    Half-Life from Model Lake : 1.319E+014  hours   (5.494E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       3.31e-005       5.91         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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