ChemSpider 2D Image | (6E)-8,9-Dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-3-yl (2E,4E)-2,4-hexadienoate | C18H26O6

(6E)-8,9-Dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-3-yl (2E,4E)-2,4-hexadienoate

  • Molecular FormulaC18H26O6
  • Average mass338.395 Da
  • Monoisotopic mass338.172943 Da
  • ChemSpider ID4444609
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E)-2,4-Hexadiénoate de (6E)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxécin-3-yle [French] [ACD/IUPAC Name]
(6E)-8,9-Dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-3-yl (2E,4E)-2,4-hexadienoate [ACD/IUPAC Name]
(6E)-8,9-Dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-3-yl-(2E,4E)-2,4-hexadienoat [German] [ACD/IUPAC Name]
2,4-Hexadienoic acid, (6E)-3,4,5,8,9,10-hexahydro-8,9-dihydroxy-2-oxo-10-propyl-2H-oxecin-3-yl ester, (2E,4E)- [ACD/Index Name]
152985-39-2 [RN]
Lethaloxin
Pinolidoxin

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

C08503 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.1±6.0 kJ/mol
Flash Point: 178.8±23.6 °C
Index of Refraction: 1.532
Molar Refractivity: 89.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.51
ACD/KOC (pH 5.5): 323.38
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.51
ACD/KOC (pH 7.4): 323.38
Polar Surface Area: 93 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 289.6±5.0 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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-012  (Modified Grain method)
    Subcooled liquid VP: 9.52E-011 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):  21.34
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2835.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.777E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -9.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3607
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3500  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3454  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9412
   Biowin6 (MITI Non-Linear Model):   0.6640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4971
 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):  1.27E-008 Pa (9.52E-011 mm Hg)
  Log Koa (Koawin est  ): 12.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  236 
       Octanol/air (Koa) model:  0.274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.3109 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.264999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.089 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.92
      Log Koc:  1.076 

 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 = 1.584 (BCF = 38.33)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.254E+007  hours   (2.189E+006 days)
    Half-Life from Model Lake : 5.731E+008  hours   (2.388E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.111           0.69         1000       
   Water     27.7            208          1000       
   Soil      71.9            416          1000       
   Sediment  0.333           1.87e+003    0          
     Persistence Time: 283 hr




                    

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