ChemSpider 2D Image | Bis(2-oxo-2-phenylethyl) sebacate | C26H30O6

Bis(2-oxo-2-phenylethyl) sebacate

  • Molecular FormulaC26H30O6
  • Average mass438.513 Da
  • Monoisotopic mass438.204254 Da
  • ChemSpider ID3526693

More details:

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

Bis(2-oxo-2-phenylethyl) sebacate [ACD/IUPAC Name]
Bis(2-oxo-2-phenylethyl)sebacat [German] [ACD/IUPAC Name]
Decanedioic acid, bis(2-oxo-2-phenylethyl) ester [ACD/Index Name]
Sébacate de bis(2-oxo-2-phényléthyle) [French] [ACD/IUPAC Name]
bis(2-oxo-2-phenylethyl) decanedioate
Decanedioic acid bis-(2-oxo-2-phenyl-ethyl) ester
di2-oxo-2-phenylethyl decane-1,10-dioate

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

A1188/0054882 [DBID]
ZINC04109267 [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: 538.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 229.3±24.6 °C
Index of Refraction: 1.537
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6213.57
ACD/KOC (pH 5.5): 18066.13
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6213.57
ACD/KOC (pH 7.4): 18066.13
Polar Surface Area: 87 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 385.4±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.08848
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-012  atm-m3/mole
   Group Method:   2.13E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -9.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1570
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5096  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9068
   Biowin6 (MITI Non-Linear Model):   0.8723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1380
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 14.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9871 E-12 cm3/molecule-sec
      Half-Life =     0.714 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6066
      Log Koc:  3.783 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.518  days   
  Kb Half-Life at pH 7:      85.183  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.336 (BCF = 21.67)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.541E+008  hours   (1.892E+007 days)
    Half-Life from Model Lake : 4.954E+009  hours   (2.064E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.00159         17.1         1000       
   Water     8               900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  19.5            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

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