ChemSpider 2D Image | 6-[(1E,3E,9Z,11E)-8-Hydroxy-5,9-dimethoxy-7-methyl-1,3,9,11-tetradecatetraen-1-yl]-5-methoxy-5,6-dihydro-2H-pyran-2-one | C23H34O6

6-[(1E,3E,9Z,11E)-8-Hydroxy-5,9-dimethoxy-7-methyl-1,3,9,11-tetradecatetraen-1-yl]-5-methoxy-5,6-dihydro-2H-pyran-2-one

  • Molecular FormulaC23H34O6
  • Average mass406.513 Da
  • Monoisotopic mass406.235535 Da
  • ChemSpider ID9778616

  • Double-bond stereo - Double-bond stereo

More details:

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2H-Pyran-2-one, 5,6-dihydro-6-[(1E,3E,9Z,11E)-8-hydroxy-5,9-dimethoxy-7-methyl-1,3,9,11-tetradecatetraen-1-yl]-5-methoxy- [ACD/Index Name]
6-[(1E,3E,9Z,11E)-8-Hydroxy-5,9-dimethoxy-7-methyl-1,3,9,11-tetradecatetraen-1-yl]-5-methoxy-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-[(1E,3E,9Z,11E)-8-Hydroxy-5,9-dimethoxy-7-methyl-1,3,9,11-tetradecatetraen-1-yl]-5-methoxy-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
6-[(1E,3E,9Z,11E)-8-Hydroxy-5,9-diméthoxy-7-méthyl-1,3,9,11-tétradécatétraén-1-yl]-5-méthoxy-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 571.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.4±6.0 kJ/mol
Flash Point: 189.2±23.6 °C
Index of Refraction: 1.521
Molar Refractivity: 114.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.35
ACD/KOC (pH 5.5): 607.71
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.35
ACD/KOC (pH 7.4): 607.71
Polar Surface Area: 74 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 375.4±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-012  (Modified Grain method)
    Subcooled liquid VP: 1.1E-010 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):  79.89
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  776.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.801E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -10.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0467
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8595  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0415
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3750
 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):  1.47E-008 Pa (1.1E-010 mm Hg)
  Log Koa (Koawin est  ): 12.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  205 
       Octanol/air (Koa) model:  1.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 449.8067 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.121 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   204.250000 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      8.080 Min
   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    :  26.59
      Log Koc:  1.425 

 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 = 1.151 (BCF = 14.16)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.426E+009  hours   (5.94E+007 days)
    Half-Life from Model Lake : 1.555E+010  hours   (6.48E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.0109          0.109        1000       
   Water     27.3            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.163           3.24e+003    0          
     Persistence Time: 456 hr

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