ChemSpider 2D Image | Octahydro-1,3-dioxo-2H-isoindole-2-hexanoic acid | C14H21NO4

Octahydro-1,3-dioxo-2H-isoindole-2-hexanoic acid

  • Molecular FormulaC14H21NO4
  • Average mass267.321 Da
  • Monoisotopic mass267.147064 Da
  • ChemSpider ID2130094

More details:

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

2H-Isoindole-2-hexanoic acid, octahydro-1,3-dioxo- [ACD/Index Name]
4887-53-0 [RN]
6-(1,3-Dioxooctahydro-2H-isoindol-2-yl)hexanoic acid [ACD/IUPAC Name]
6-(1,3-Dioxooctahydro-2H-isoindol-2-yl)hexansäure [German] [ACD/IUPAC Name]
6-(1,3-Dioxo-octahydro-isoindol-2-yl)-hexanoic acid
Acide 6-(1,3-dioxooctahydro-2H-isoindol-2-yl)hexanoïque [French] [ACD/IUPAC Name]
MFCD00523381 [MDL number]
Octahydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid
6-(1,3-dioxohexahydro-1H-isoindol-2(3H)-yl)hexanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/11183013 [DBID]
BAS 00511990 [DBID]
MLS000035476 [DBID]
SMR000123100 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 495.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±6.0 kJ/mol
    Flash Point: 253.5±24.0 °C
    Index of Refraction: 1.524
    Molar Refractivity: 68.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.70
    ACD/LogD (pH 7.4): -1.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 223.0±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-010  (Modified Grain method)
    Subcooled liquid VP: 5.52E-008 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):  415.5
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1864.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.511E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -10.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6930
   Biowin2 (Non-Linear Model)     :   0.4640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9730  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8476  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4489
   Biowin6 (MITI Non-Linear Model):   0.2275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7517
 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):  7.36E-006 Pa (5.52E-008 mm Hg)
  Log Koa (Koawin est  ): 12.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.408 
       Octanol/air (Koa) model:  0.297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0518 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.13
      Log Koc:  1.969 

 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: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.439E+008  hours   (2.266E+007 days)
    Half-Life from Model Lake : 5.934E+009  hours   (2.472E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.000781        5.58         1000       
   Water     23.5            360          1000       
   Soil      76.4            720          1000       
   Sediment  0.0778          3.24e+003    0          
     Persistence Time: 702 hr

    Click to predict properties on the Chemicalize site


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