ChemSpider 2D Image | Bis(2-phenoxyethyl) sebacate | C26H34O6

Bis(2-phenoxyethyl) sebacate

  • Molecular FormulaC26H34O6
  • Average mass442.545 Da
  • Monoisotopic mass442.235535 Da
  • ChemSpider ID307038

More details:

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

Bis(2-phenoxyethyl) sebacate [ACD/IUPAC Name]
Bis(2-phenoxyethyl)sebacat [German] [ACD/IUPAC Name]
Decanedioic acid, bis(2-phenoxyethyl) ester [ACD/Index Name]
Sébacate de bis(2-phénoxyéthyle) [French] [ACD/IUPAC Name]
1,10-BIS(2-PHENOXYETHYL) DECANEDIOATE
7460-85-7 [RN]
bis(2-phenoxyethyl) decanedioate

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

NSC404231 [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: 507.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 214.5±24.6 °C
Index of Refraction: 1.522
Molar Refractivity: 123.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 17069.96
ACD/KOC (pH 5.5): 37240.82
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 17069.96
ACD/KOC (pH 7.4): 37240.82
Polar Surface Area: 71 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 403.4±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-009  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  0.002506
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-010  atm-m3/mole
   Group Method:   1.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.253E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -8.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4052
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8312  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1486
   Biowin6 (MITI Non-Linear Model):   0.9745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3298
 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):  5.57E-006 Pa (4.18E-008 mm Hg)
  Log Koa (Koawin est  ): 15.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.538 
       Octanol/air (Koa) model:  396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8905 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.222E+005
      Log Koc:  5.087 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.241E-001  L/mol-sec
  Kb Half-Life at pH 8:      64.648  days   
  Kb Half-Life at pH 7:       1.770  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.049 (BCF = 1118)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.959E+006  hours   (2.899E+005 days)
    Half-Life from Model Lake : 7.591E+007  hours   (3.163E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       0.0119          3.67         1000       
   Water     1.97            900          1000       
   Soil      39.1            1.8e+003     1000       
   Sediment  59              8.1e+003     0          
     Persistence Time: 3.69e+003 hr

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