ChemSpider 2D Image | methyl diethyl-3,6-epidioxyundecaenoate | C16H28O4

methyl diethyl-3,6-epidioxyundecaenoate

  • Molecular FormulaC16H28O4
  • Average mass284.391 Da
  • Monoisotopic mass284.198761 Da
  • ChemSpider ID9544546

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(3R,6S)-4,6-Diéthyl-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
1,2-Dioxin-3-acetic acid, 4,6-diethyl-3,6-dihydro-6-pentyl-, methyl ester, (3R,6S)- [ACD/Index Name]
Methyl [(3R,6S)-4,6-diethyl-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate [ACD/IUPAC Name]
methyl diethyl-3,6-epidioxyundecaenoate
Methyl-[(3R,6S)-4,6-diethyl-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 325.2±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 135.7±24.9 °C
Index of Refraction: 1.441
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4449.29
ACD/KOC (pH 5.5): 14224.58
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4449.29
ACD/KOC (pH 7.4): 14224.58
Polar Surface Area: 45 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 298.1±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000231 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):  0.2043
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.748E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -2.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7108
   Biowin2 (Non-Linear Model)     :   0.9597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7971  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6436
   Biowin6 (MITI Non-Linear Model):   0.5359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1855
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0308 Pa (0.000231 mm Hg)
  Log Koa (Koawin est  ): 8.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-005 
       Octanol/air (Koa) model:  4.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00351 
       Mackay model           :  0.00773 
       Octanol/air (Koa) model:  0.00336 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8326 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.312 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.633E+004
      Log Koc:  4.421 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.690 (BCF = 4900)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.57  hours
    Half-Life from Model Lake :      311.2  hours   (12.97 days)

 Removal In Wastewater Treatment:
    Total removal:              90.37  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.47  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.103           1.54         1000       
   Water     9.85            360          1000       
   Soil      45.1            720          1000       
   Sediment  44.9            3.24e+003    0          
     Persistence Time: 767 hr

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