ChemSpider 2D Image | Methyl {(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethyl-1,5-octadien-1-yl]-4,6-diethyl-1,2-dioxan-3-yl}acetate | C23H40O4

Methyl {(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethyl-1,5-octadien-1-yl]-4,6-diethyl-1,2-dioxan-3-yl}acetate

  • Molecular FormulaC23H40O4
  • Average mass380.561 Da
  • Monoisotopic mass380.292664 Da
  • ChemSpider ID8627809
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

{(3S,4S,6R)-6-[(1E,4R,5E)-2,4-Diéthyl-1,5-octadién-1-yl]-4,6-diéthyl-1,2-dioxan-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
1,2-Dioxane-3-acetic acid, 6-[(1E,4R,5E)-2,4-diethyl-1,5-octadien-1-yl]-4,6-diethyl-, methyl ester, (3S,4S,6R)- [ACD/Index Name]
Methyl {(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethyl-1,5-octadien-1-yl]-4,6-diethyl-1,2-dioxan-3-yl}acetate [ACD/IUPAC Name]
Methyl-{(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethyl-1,5-octadien-1-yl]-4,6-diethyl-1,2-dioxan-3-yl}acetat [German] [ACD/IUPAC Name]
methyl {(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dien-1-yl]-4,6-diethyl-1,2-dioxan-3-yl}acetate
methyl 2-((3S,4S,6R)-6-((R,1E,5E)-2,4-diethylocta-1,5-dienyl)-4,6-diethyl-1,2-dioxan-3-yl)acetate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 424.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 176.9±25.7 °C
Index of Refraction: 1.481
Molar Refractivity: 113.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 7.16
ACD/BCF (pH 5.5): 161553.66
ACD/KOC (pH 5.5): 186075.86
ACD/LogD (pH 7.4): 7.16
ACD/BCF (pH 7.4): 161553.66
ACD/KOC (pH 7.4): 186075.86
Polar Surface Area: 45 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 397.9±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) =  8.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-007  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  0.0001288
       log Kow used: 8.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0005841 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 :   4.56E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.681E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.78  (KowWin est)
  Log Kaw used:  -1.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6650
   Biowin2 (Non-Linear Model)     :   0.8587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3522
   Biowin6 (MITI Non-Linear Model):   0.0738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3671
 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):  0.0005 Pa (3.75E-006 mm Hg)
  Log Koa (Koawin est  ): 10.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.00793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.388 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.0666 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 169.6666 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.792 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.756 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.393749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.393749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.618E+006
      Log Koc:  6.209 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.260E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.114  days   
  Kb Half-Life at pH 7:       2.659  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.375 (BCF = 237.2)
       log Kow used: 8.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.000456 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.495  hours
    Half-Life from Model Lake :      212.6  hours   (8.859 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0111          0.728        1000       
   Water     1.91            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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