ChemSpider 2D Image | Methyl 16-(dodecyloxy)-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-1(18),14,16-triene-18-carboxylate | C28H46O7

Methyl 16-(dodecyloxy)-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-1(18),14,16-triene-18-carboxylate

  • Molecular FormulaC28H46O7
  • Average mass494.661 Da
  • Monoisotopic mass494.324341 Da
  • ChemSpider ID8919139

More details:






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

16-(Dodécyloxy)-3,6,9,12-tétraoxabicyclo[12.3.1]octadéca-1(18),14,16-triène-18-carboxylate de méthyle [French] [ACD/IUPAC Name]
3,6,9,12-Tetraoxabicyclo[12.3.1]octadeca-1(18),14,16-triene-18-carboxylic acid, 16-(dodecyloxy)-, methyl ester [ACD/Index Name]
Methyl 16-(dodecyloxy)-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-1(18),14,16-triene-18-carboxylate [ACD/IUPAC Name]
Methyl-16-(dodecyloxy)-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-1(18),14,16-trien-18-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 633.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 265.0±31.5 °C
Index of Refraction: 1.477
Molar Refractivity: 137.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.44
ACD/LogD (pH 5.5): 7.30
ACD/BCF (pH 5.5): 207435.73
ACD/KOC (pH 5.5): 222536.20
ACD/LogD (pH 7.4): 7.30
ACD/BCF (pH 7.4): 207435.73
ACD/KOC (pH 7.4): 222536.20
Polar Surface Area: 72 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 485.8±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-012  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.003825
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-013  atm-m3/mole
   Group Method:   4.35E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.955E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -10.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4629
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3531
   Biowin6 (MITI Non-Linear Model):   0.0961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9596
 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):  1.55E-007 Pa (1.16E-009 mm Hg)
  Log Koa (Koawin est  ): 16.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.4 
       Octanol/air (Koa) model:  1.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.9663 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  616.9
      Log Koc:  2.790 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.723E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.844  years  
  Kb Half-Life at pH 7:      28.438  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.584 (BCF = 384.1)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.994E+012  hours   (1.247E+011 days)
    Half-Life from Model Lake : 3.266E+013  hours   (1.361E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       2e-006          2.14         1000       
   Water     2.7             900          1000       
   Soil      45.8            1.8e+003     1000       
   Sediment  51.5            8.1e+003     0          
     Persistence Time: 3.59e+003 hr




                    

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