ChemSpider 2D Image | 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[(4-methylphenyl)sulfamoyl]phenyl}acetamide | C23H19N3O5S

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[(4-methylphenyl)sulfamoyl]phenyl}acetamide

  • Molecular FormulaC23H19N3O5S
  • Average mass449.479 Da
  • Monoisotopic mass449.104553 Da
  • ChemSpider ID1083261

More details:






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

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[(4-methylphenyl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[(4-methylphenyl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[(4-méthylphényl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetamide, 1,3-dihydro-N-[4-[[(4-methylphenyl)amino]sulfonyl]phenyl]-1,3-dioxo- [ACD/Index Name]
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-{[(4-methylphenyl)amino]sulfonyl}phenyl)acetamide
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-p-tolylsulfamoyl-phenyl)-acetamide
2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-(4-{[(4-methylphenyl)amino]sulfonyl}phenyl)acetamide
2-(1,3-dioxoisoindol-2-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide
701220-49-7 [RN]
MFCD05661199

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

ZINC01113811 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 117.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 142.40
ACD/KOC (pH 5.5): 1210.75
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 139.37
ACD/KOC (pH 7.4): 1184.97
Polar Surface Area: 121 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 72.6±3.0 dyne/cm
Molar Volume: 306.5±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-019  (Modified Grain method)
    Subcooled liquid VP: 3.23E-015 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):  1.118
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028812 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-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.094E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -16.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7984
   Biowin2 (Non-Linear Model)     :   0.4736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0768  (months      )
   Biowin4 (Primary Survey Model) :   3.3361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3090
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2227
 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):  4.31E-013 Pa (3.23E-015 mm Hg)
  Log Koa (Koawin est  ): 19.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E+006 
       Octanol/air (Koa) model:  1.53E+007 
   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 =  73.7044 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.741 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    :  5193
      Log Koc:  3.715 

 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 = 2.120 (BCF = 131.9)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.935E+014  hours   (2.889E+013 days)
    Half-Life from Model Lake : 7.565E+015  hours   (3.152E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.00622         3.48         1000       
   Water     9.27            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.19            1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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