ChemSpider 2D Image | Diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate | C23H42O5

Diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate

  • Molecular FormulaC23H42O5
  • Average mass398.577 Da
  • Monoisotopic mass398.303223 Da
  • ChemSpider ID9398331

More details:

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

1,15-diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
2,2,14,14-Tétraméthyl-8-oxopentadécanedioate de diéthyle [French] [ACD/IUPAC Name]
2OVX1&1&5V5X1&1&VO2 [WLN]
738606-43-4 [RN]
9874941 [Beilstein]
Diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate [ACD/IUPAC Name]
Diethyl-2,2,14,14-tetramethyl-8-oxopentadecandioat [German] [ACD/IUPAC Name]
Pentadecanedioic acid, 2,2,14,14-tetramethyl-8-oxo-, diethyl ester [ACD/Index Name]
2,2,14,14-Tetramethyl-8-oxopentadecanedioic acid diethyl ester
MFCD30536873 [MDL number]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 472.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 198.6±24.6 °C
    Index of Refraction: 1.456
    Molar Refractivity: 112.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 1
    ACD/LogP: 5.39
    ACD/LogD (pH 5.5): 5.96
    ACD/BCF (pH 5.5): 20022.71
    ACD/KOC (pH 5.5): 41746.15
    ACD/LogD (pH 7.4): 5.96
    ACD/BCF (pH 7.4): 20022.71
    ACD/KOC (pH 7.4): 41746.15
    Polar Surface Area: 70 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 33.5±3.0 dyne/cm
    Molar Volume: 412.4±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-006  (Modified Grain method)
    Subcooled liquid VP: 6.54E-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):  0.00911
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.002E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -5.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5451
   Biowin2 (Non-Linear Model)     :   0.8332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1520  (months      )
   Biowin4 (Primary Survey Model) :   3.4015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0622
   Biowin6 (MITI Non-Linear Model):   0.9434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0461
 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):  0.000872 Pa (6.54E-006 mm Hg)
  Log Koa (Koawin est  ): 12.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00344 
       Octanol/air (Koa) model:  0.695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1548 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5059
      Log Koc:  3.704 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.791 (BCF = 617.8)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.479E+004  hours   (1866 days)
    Half-Life from Model Lake : 4.888E+005  hours   (2.036E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.0401          11.1         1000       
   Water     1.75            1.44e+003    1000       
   Soil      40.3            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 5.14e+003 hr

    Click to predict properties on the Chemicalize site


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