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Search term: MF = 'C_{22}H_{18}N_{2}O_{5}S'
ChemSpider 2D Image | 4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-ethoxy-phenyl)-benzenesulfonamide | C22H18N2O5S

4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-ethoxy-phenyl)-benzenesulfonamide

  • Molecular FormulaC22H18N2O5S
  • Average mass422.454 Da
  • Monoisotopic mass422.093628 Da
  • ChemSpider ID938716

More details:

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

4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-ethoxyphenyl)benzenesulfonamide [ACD/IUPAC Name]
4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-éthoxyphényl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-ethoxyphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-ethoxy-phenyl)-benzenesulfonamide
Benzenesulfonamide, 4-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-N-(4-ethoxyphenyl)- [ACD/Index Name]
331432-36-1 [RN]
4-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)benzenesulfonamide
AC1LKZAJ
AGN-PC-0K0JBE
AKOS000610829
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10411017 [DBID]
BAS 00406196 [DBID]
ZINC00826181 [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: 633.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.0±34.3 °C
    Index of Refraction: 1.672
    Molar Refractivity: 111.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 70.52
    ACD/KOC (pH 5.5): 732.12
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 69.09
    ACD/KOC (pH 7.4): 717.32
    Polar Surface Area: 101 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 296.4±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-015  (Modified Grain method)
    Subcooled liquid VP: 1.21E-012 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):  2.673
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00081079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.807E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -11.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6783
   Biowin2 (Non-Linear Model)     :   0.3226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2075  (months      )
   Biowin4 (Primary Survey Model) :   3.3154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2010
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1846
 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):  1.61E-010 Pa (1.21E-012 mm Hg)
  Log Koa (Koawin est  ): 14.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+004 
       Octanol/air (Koa) model:  88.3 
   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 =  46.4767 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.762 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    :  3644
      Log Koc:  3.562 

 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 = 1.932 (BCF = 85.52)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.723E+009  hours   (2.801E+008 days)
    Half-Life from Model Lake : 7.334E+010  hours   (3.056E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.103           5.52         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.908           1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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