ChemSpider 2D Image | 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}acetamide | C22H23N3O5S

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

  • Molecular FormulaC22H23N3O5S
  • Average mass441.500 Da
  • Monoisotopic mass441.135834 Da
  • ChemSpider ID920053

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-methyl-1-piperidinyl)sulfonyl]phenyl}acetamid [German] [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}acetamide [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[(4-méthyl-1-pipéridinyl)sulfonyl]phényl}acétamide [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetamide, 1,3-dihydro-N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-1,3-dioxo- [ACD/Index Name]
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}acetamide
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-[4-(4-methyl-piperidine-1-sulfonyl)-phenyl]-acetamide
2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-{4-[(4-methylpiperidyl)sulfonyl]phenyl}acetamide
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
524677-75-6 [RN]
MFCD03517380

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

BAS 05277602 [DBID]
ZINC00792742 [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: 1.642
    Molar Refractivity: 114.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 79.59
    ACD/KOC (pH 5.5): 798.47
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.59
    ACD/KOC (pH 7.4): 798.47
    Polar Surface Area: 112 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 316.5±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-018  (Modified Grain method)
    Subcooled liquid VP: 1.98E-014 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):  2.517
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.040E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -15.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7475
   Biowin2 (Non-Linear Model)     :   0.3614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1693  (months      )
   Biowin4 (Primary Survey Model) :   3.4162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2678
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9894
 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):  2.64E-012 Pa (1.98E-014 mm Hg)
  Log Koa (Koawin est  ): 18.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+006 
       Octanol/air (Koa) model:  6.32E+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 =  48.5723 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.642 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    :  1642
      Log Koc:  3.215 

 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 = 1.848 (BCF = 70.47)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.341E+013  hours   (2.642E+012 days)
    Half-Life from Model Lake : 6.918E+014  hours   (2.882E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0101          5.28         1000       
   Water     9.97            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.532           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


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