ChemSpider 2D Image | 2,6-Bis(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoic acid | C22H18N2O6

2,6-Bis(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoic acid

  • Molecular FormulaC22H18N2O6
  • Average mass406.388 Da
  • Monoisotopic mass406.116486 Da
  • ChemSpider ID209670

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

2,6-Bis(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoic acid [ACD/IUPAC Name]
2,6-Bis(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexansäure [German] [ACD/IUPAC Name]
2,6-bis(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanoic acid
2H-Isoindole-2-hexanoic acid, α-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1,3-dihydro-1,3-dioxo- [ACD/Index Name]
43018-26-4 [RN]
Acide 2,6-bis(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoïque [French] [ACD/IUPAC Name]
2,6-Bis-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-hexanoic acid
2,6-bis(1,3-dioxoisoindol-2-yl)hexanoic acid
2,6-Bis(1,3-dioxoisoindolin-2-yl)hexanoic acid
6298-08-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000113550 [DBID]
NSC126856 [DBID]
NSC45858 [DBID]
SMR000109448 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 637.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.0±3.0 kJ/mol
    Flash Point: 339.6±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.29
    ACD/LogD (pH 7.4): -0.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 112 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 72.3±3.0 dyne/cm
    Molar Volume: 277.4±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-018  (Modified Grain method)
    Subcooled liquid VP: 6.79E-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):  3.999
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.182E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -19.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6268
   Biowin2 (Non-Linear Model)     :   0.1073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1030
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1975
 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):  9.05E-013 Pa (6.79E-015 mm Hg)
  Log Koa (Koawin est  ): 22.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E+006 
       Octanol/air (Koa) model:  6.46E+009 
   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 =  48.3053 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.657 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    :  7722
      Log Koc:  3.888 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.931E+017  hours   (2.471E+016 days)
    Half-Life from Model Lake :  6.47E+018  hours   (2.696E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       5.4e-006        5.31         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.578           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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