ChemSpider 2D Image | 4-(1,3-Dioxooctahydro-2H-isoindol-2-yl)phenyl decanoate | C24H33NO4

4-(1,3-Dioxooctahydro-2H-isoindol-2-yl)phenyl decanoate

  • Molecular FormulaC24H33NO4
  • Average mass399.523 Da
  • Monoisotopic mass399.240967 Da
  • ChemSpider ID3061854

More details:

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

4-(1,3-Dioxooctahydro-2H-isoindol-2-yl)phenyl decanoate [ACD/IUPAC Name]
4-(1,3-Dioxooctahydro-2H-isoindol-2-yl)phenyl-decanoat [German] [ACD/IUPAC Name]
Décanoate de 4-(1,3-dioxooctahydro-2H-isoindol-2-yl)phényle [French] [ACD/IUPAC Name]
Decanoic acid, 4-(octahydro-1,3-dioxo-2H-isoindol-2-yl)phenyl ester [ACD/Index Name]
[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] decanoate
[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate
351897-19-3 [RN]
4-(1,3-dioxohexahydro-1H-isoindol-2(3H)-yl)phenyl decanoate
AC1MYQS0
AGN-PC-0K8NXY
More...

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

AK-918/11940284 [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: 585.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.1±25.4 °C
    Index of Refraction: 1.535
    Molar Refractivity: 111.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 6.38
    ACD/BCF (pH 5.5): 41754.68
    ACD/KOC (pH 5.5): 70645.40
    ACD/LogD (pH 7.4): 6.38
    ACD/BCF (pH 7.4): 41754.68
    ACD/KOC (pH 7.4): 70645.40
    Polar Surface Area: 64 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 358.6±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-012  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  0.151
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.770E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -6.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8399
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7548  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7693  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3997
   Biowin6 (MITI Non-Linear Model):   0.1257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0357
 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):  4.69E-008 Pa (3.52E-010 mm Hg)
  Log Koa (Koawin est  ): 11.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.9 
       Octanol/air (Koa) model:  0.0325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.722 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9915 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.209 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    :  2.627E+004
      Log Koc:  4.419 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.506E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.331  days   
  Kb Half-Life at pH 7:     123.305  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.186 (BCF = 153.5)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.654E+004  hours   (2356 days)
    Half-Life from Model Lake : 6.169E+005  hours   (2.571E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.346           6.42         1000       
   Water     16.2            360          1000       
   Soil      62.8            720          1000       
   Sediment  20.6            3.24e+003    0          
     Persistence Time: 652 hr

    Click to predict properties on the Chemicalize site


    Advertisement