ChemSpider 2D Image | 5-{[4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-butyl]-ethyl-amino}-2-methyl-isoindole-1,3-dione | C23H23N3O4

5-{[4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-butyl]-ethyl-amino}-2-methyl-isoindole-1,3-dione

  • Molecular FormulaC23H23N3O4
  • Average mass405.446 Da
  • Monoisotopic mass405.168854 Da
  • ChemSpider ID563375

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

1H-Isoindole-1,3(2H)-dione, 5-[[4-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)butyl]ethylamino]-2-methyl- [ACD/Index Name]
5-{[4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl](ethyl)amino}-2-methyl-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
5-{[4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl](ethyl)amino}-2-methyl-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
5-{[4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl](éthyl)amino}-2-méthyl-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
5-{[4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-butyl]-ethyl-amino}-2-methyl-isoindole-1,3-dione
4-{n-ethyl-n-[4-(n-phthalimido)butyl]amino}-n-methylphthalim
5-((4-(1,3-dioxoisoindolin-2-yl)butyl)(ethyl)amino)-2-methylisoindoline-1,3-dione
5-?[[4-?(1,?3-?dihydro-?1,?3-?dioxo-?2H-?isoindol-?2-?yl)?butyl]?ethylamino]?-?2-?methyl-1H-?Isoindole-?1,?3(2H)?-?dione
5-[[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl](ethyl)amino]-2-methyl-1H-isoindole-1,3(2H)-dione
5-[4-(1,3-dioxoisoindol-2-yl)butyl-ethylamino]-2-methylisoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36281041 [DBID]
BAS 02592293 [DBID]
MLS000029144 [DBID]
SMR000011398 [DBID]
ZINC02068690 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 598.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 268.7±18.3 °C
    Index of Refraction: 1.647
    Molar Refractivity: 110.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 125.06
    ACD/KOC (pH 5.5): 1103.36
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 125.06
    ACD/KOC (pH 7.4): 1103.37
    Polar Surface Area: 78 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 305.2±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-017  (Modified Grain method)
    Subcooled liquid VP: 8.64E-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):  0.5709
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.990E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -17.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3493
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0484  (months      )
   Biowin4 (Primary Survey Model) :   2.9748  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2735
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9360
 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):  1.15E-011 Pa (8.64E-014 mm Hg)
  Log Koa (Koawin est  ): 21.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+005 
       Octanol/air (Koa) model:  6.03E+008 
   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 = 114.6925 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 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    :  4.215E+004
      Log Koc:  4.625 

 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 = 2.632 (BCF = 428.7)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.535E+015  hours   (2.306E+014 days)
    Half-Life from Model Lake : 6.038E+016  hours   (2.516E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       2.41e-005       2.24         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.31            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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