ChemSpider 2D Image | AZELOYL DIETHYL SALICYLATE | C27H32O8

AZELOYL DIETHYL SALICYLATE

  • Molecular FormulaC27H32O8
  • Average mass484.538 Da
  • Monoisotopic mass484.209717 Da
  • ChemSpider ID3546798

More details:

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

207972-39-2 [RN]
Azélaïqueate de bis[2-(éthoxycarbonyl)phényle] [French] [ACD/IUPAC Name]
AZELOYL DI(ETHYL SALICYLATE)
AZELOYL DIETHYL SALICYLATE
Bis[2-(ethoxycarbonyl)phenyl] azelaate [ACD/IUPAC Name]
Bis[2-(ethoxycarbonyl)phenyl]azelaat [German] [ACD/IUPAC Name]
Nonanedioic acid, bis[2-(ethoxycarbonyl)phenyl] ester [ACD/Index Name]
bis(2-(ethoxycarbonyl)phenyl) nonanedioate
bis(2-ethoxycarbonylphenyl) nonanedioate
bis[2-(ethoxycarbonyl)phenyl] nonanedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6P1YVC1J3O [DBID]
UNII:6P1YVC1J3O [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 576.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 243.6±26.0 °C
    Index of Refraction: 1.532
    Molar Refractivity: 129.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 5.40
    ACD/BCF (pH 5.5): 7449.90
    ACD/KOC (pH 5.5): 20571.99
    ACD/LogD (pH 7.4): 5.40
    ACD/BCF (pH 7.4): 7449.90
    ACD/KOC (pH 7.4): 20571.99
    Polar Surface Area: 105 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 416.9±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-011  (Modified Grain method)
    Subcooled liquid VP: 4.06E-009 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):  0.00751
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.651E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -9.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2136
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6892  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0645  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1569
   Biowin6 (MITI Non-Linear Model):   0.9604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8348
 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):  5.41E-007 Pa (4.06E-009 mm Hg)
  Log Koa (Koawin est  ): 14.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54 
       Octanol/air (Koa) model:  235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4010 E-12 cm3/molecule-sec
      Half-Life =     0.863 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+007
      Log Koc:  7.021 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.610  days   
  Kb Half-Life at pH 7:      56.103  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.879 (BCF = 756.2)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.653E+007  hours   (2.355E+006 days)
    Half-Life from Model Lake : 6.166E+008  hours   (2.569E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.0243          20.7         1000       
   Water     3.5             900          1000       
   Soil      48.5            1.8e+003     1000       
   Sediment  48              8.1e+003     0          
     Persistence Time: 3.23e+003 hr

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