ChemSpider 2D Image | Diisooctyl azelaate | C25H48O4

Diisooctyl azelaate

  • Molecular FormulaC25H48O4
  • Average mass412.646 Da
  • Monoisotopic mass412.355255 Da
  • ChemSpider ID60295

More details:

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

1,9-BIS(6-METHYLHEPTYL) NONANEDIOATE
106-03-6 [RN]
203-355-1 [EINECS]
247-774-8 [EINECS]
26544-17-2 [RN]
Azélaïqueate de bis(6-méthylheptyle) [French] [ACD/IUPAC Name]
Bis(6-methylheptyl) azelaate [ACD/IUPAC Name]
Bis(6-methylheptyl)azelaat [German] [ACD/IUPAC Name]
Diisooctyl azelaate
Nonanedioic acid, bis(6-methylheptyl) ester [ACD/Index Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 411.6±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 184.6±18.2 °C
    Index of Refraction: 1.453
    Molar Refractivity: 121.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 22
    #Rule of 5 Violations: 1
    ACD/LogP: 9.33
    ACD/LogD (pH 5.5): 8.57
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1100710.75
    ACD/LogD (pH 7.4): 8.57
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1100710.75
    Polar Surface Area: 53 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 32.4±3.0 dyne/cm
    Molar Volume: 448.9±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) =  9.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-006  (Modified Grain method)
    Subcooled liquid VP: 3.78E-006 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):  1.655e-005
       log Kow used: 9.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5063e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-004  atm-m3/mole
   Group Method:   6.00E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.989E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.59  (KowWin est)
  Log Kaw used:  -2.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8994
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9123
   Biowin6 (MITI Non-Linear Model):   0.9361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9716
 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):  0.000504 Pa (3.78E-006 mm Hg)
  Log Koa (Koawin est  ): 11.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00595 
       Octanol/air (Koa) model:  0.193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1996 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.533E+005
      Log Koc:  5.404 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.063E-001  L/mol-sec
  Kb Half-Life at pH 8:      75.431  days   
  Kb Half-Life at pH 7:       2.065  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.59 (estimated)

 Volatilization from Water:
    Henry LC:  6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       21.9  hours
    Half-Life from Model Lake :      409.2  hours   (17.05 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.114           9.1          1000       
   Water     1.88            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 3.17e+003 hr

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