ChemSpider 2D Image | 2-Octanyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate | C23H31NO4

2-Octanyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate

  • Molecular FormulaC23H31NO4
  • Average mass385.496 Da
  • Monoisotopic mass385.225311 Da
  • ChemSpider ID2954225

More details:

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

1H-Isoindole-5-carboxylic acid, 2-cyclohexyl-2,3-dihydro-1,3-dioxo-, 1-methylheptyl ester [ACD/Index Name]
2-Cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate de 2-octanyle [French] [ACD/IUPAC Name]
2-Octanyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate [ACD/IUPAC Name]
2-Octanyl-2-cyclohexyl-1,3-dioxo-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
Octan-2-yl 2-cyclohexyl-1,3-dioxoisoindoline-5-carboxylate
[(2R)-octan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
1-methylheptyl 2-cyclohexyl-1,3-dioxoisoindoline-5-carboxylate
2-Cyclohexyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid 1-methyl-heptyl ester
352643-79-9 [RN]
AC1MWFVP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/11642022 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 514.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.6±25.4 °C
    Index of Refraction: 1.552
    Molar Refractivity: 107.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.13
    ACD/LogD (pH 5.5): 6.20
    ACD/BCF (pH 5.5): 30208.34
    ACD/KOC (pH 5.5): 56035.00
    ACD/LogD (pH 7.4): 6.20
    ACD/BCF (pH 7.4): 30208.34
    ACD/KOC (pH 7.4): 56035.00
    Polar Surface Area: 64 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 336.5±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-012  (Modified Grain method)
    Subcooled liquid VP: 8.72E-010 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):  0.004134
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.068E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -7.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8466
   Biowin2 (Non-Linear Model)     :   0.9695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7858  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7896  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2420
   Biowin6 (MITI Non-Linear Model):   0.0655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3517
 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):  1.16E-007 Pa (8.72E-010 mm Hg)
  Log Koa (Koawin est  ): 14.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.8 
       Octanol/air (Koa) model:  30 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7353 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1921
      Log Koc:  3.283 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.790E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.126  days   
  Kb Half-Life at pH 7:      91.260  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.673 (BCF = 4.71e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.019E+005  hours   (2.508E+004 days)
    Half-Life from Model Lake : 6.566E+006  hours   (2.736E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.16            5.61         1000       
   Water     4.06            360          1000       
   Soil      31.9            720          1000       
   Sediment  63.8            3.24e+003    0          
     Persistence Time: 1.27e+003 hr

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