ChemSpider 2D Image | diisooctyl sebacate | C26H50O4

diisooctyl sebacate

  • Molecular FormulaC26H50O4
  • Average mass426.673 Da
  • Monoisotopic mass426.370911 Da
  • ChemSpider ID105396

More details:






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

248-333-2 [EINECS]
27214-90-0 [RN]
Bis(6-methylheptyl) sebacate [ACD/IUPAC Name]
Bis(6-methylheptyl)sebacat [German] [ACD/IUPAC Name]
Decanedioic acid, bis(6-methylheptyl) ester [ACD/Index Name]
diisooctyl sebacate
MFCD00152437 [MDL number]
Sébacate de bis(6-méthylheptyle) [French] [ACD/IUPAC Name]
[27214-90-0] [RN]
1,10-BIS(6-METHYLHEPTYL) DECANEDIOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:ZD1TEK0P5Y [DBID]
ZD1TEK0P5Y [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 428.0±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 189.7±18.2 °C
    Index of Refraction: 1.454
    Molar Refractivity: 126.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 23
    #Rule of 5 Violations: 1
    ACD/LogP: 9.86
    ACD/LogD (pH 5.5): 8.96
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1775505.13
    ACD/LogD (pH 7.4): 8.96
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1775505.13
    Polar Surface Area: 53 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 32.4±3.0 dyne/cm
    Molar Volume: 465.4±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) =  10.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  425.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  51.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.87E-006  (Modified Grain method)
        MP  (exp database):  27.4 deg C
        Subcooled liquid VP: 1.97E-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):  5.149e-006
           log Kow used: 10.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.0528e-005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.60E-004  atm-m3/mole
       Group Method:   8.48E-005  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.039E-001 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  10.08  (KowWin est)
      Log Kaw used:  -2.184  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.264
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8928
       Biowin2 (Non-Linear Model)     :   0.9940
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5367  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6901  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9200
       Biowin6 (MITI Non-Linear Model):   0.9376
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9976
     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):  0.000263 Pa (1.97E-006 mm Hg)
      Log Koa (Koawin est  ): 12.264
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0114 
           Octanol/air (Koa) model:  0.451 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.292 
           Mackay model           :  0.477 
           Octanol/air (Koa) model:  0.973 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.6127 E-12 cm3/molecule-sec
          Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.334 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.672E+005
          Log Koc:  5.670 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.834E-002  L/mol-sec
      Kb Half-Life at pH 8:     165.940  days   
      Kb Half-Life at pH 7:       4.543  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.591 (BCF = 3.896)
           log Kow used: 10.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.48E-005 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      16.37  hours
        Half-Life from Model Lake :      351.8  hours   (14.66 days)
    
     Removal In Wastewater Treatment:
        Total removal:              94.04  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       0.109           8.67         1000       
       Water     1.88            900          1000       
       Soil      28.9            1.8e+003     1000       
       Sediment  69.1            8.1e+003     0          
         Persistence Time: 3.17e+003 hr
    
    
    
    
                        

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