ChemSpider 2D Image | {(3S,4S)-4,6-Diethyl-6-[(5E)-4-ethyl-5-octen-1-yl]-1,2-dioxan-3-yl}acetic acid | C20H36O4

{(3S,4S)-4,6-Diethyl-6-[(5E)-4-ethyl-5-octen-1-yl]-1,2-dioxan-3-yl}acetic acid

  • Molecular FormulaC20H36O4
  • Average mass340.497 Da
  • Monoisotopic mass340.261353 Da
  • ChemSpider ID10474101

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

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

{(3S,4S)-4,6-Diethyl-6-[(5E)-4-ethyl-5-octen-1-yl]-1,2-dioxan-3-yl}acetic acid [ACD/IUPAC Name]
{(3S,4S)-4,6-Diethyl-6-[(5E)-4-ethyl-5-octen-1-yl]-1,2-dioxan-3-yl}essigsäure [German] [ACD/IUPAC Name]
1,2-Dioxane-3-acetic acid, 4,6-diethyl-6-[(5E)-4-ethyl-5-octen-1-yl]-, (3S,4S)- [ACD/Index Name]
Acide {(3S,4S)-4,6-diéthyl-6-[(5E)-4-éthyl-5-octén-1-yl]-1,2-dioxan-3-yl}acétique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL477905/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 428.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±6.0 kJ/mol
Flash Point: 137.0±13.6 °C
Index of Refraction: 1.457
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 1224.58
ACD/KOC (pH 5.5): 2652.03
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 19.63
ACD/KOC (pH 7.4): 42.51
Polar Surface Area: 56 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 357.9±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) =  7.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-008  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  0.004967
       log Kow used: 7.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014386 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.488E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.67  (KowWin est)
  Log Kaw used:  -4.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5826
   Biowin2 (Non-Linear Model)     :   0.2568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8975  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8577  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3512
   Biowin6 (MITI Non-Linear Model):   0.0893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0935
 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):  0.000293 Pa (2.2E-006 mm Hg)
  Log Koa (Koawin est  ): 12.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.27 
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9635 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  85.5635 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.646 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.500 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.664E+004
      Log Koc:  4.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 7.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1391  hours   (57.94 days)
    Half-Life from Model Lake : 1.532E+004  hours   (638.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0481          1.29         1000       
   Water     3.83            360          1000       
   Soil      28.5            720          1000       
   Sediment  67.6            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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