ChemSpider 2D Image | homaxinolide C | C19H26O3

homaxinolide C

  • Molecular FormulaC19H26O3
  • Average mass302.408 Da
  • Monoisotopic mass302.188202 Da
  • ChemSpider ID9476092

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5S)-5-Methoxy-5-[(2Z,5Z,8Z,11E)-2,5,8,11-tetradecatetraen-1-yl]-2(5H)-furanon [German] [ACD/IUPAC Name]
(5S)-5-Methoxy-5-[(2Z,5Z,8Z,11E)-2,5,8,11-tetradecatetraen-1-yl]-2(5H)-furanone [ACD/IUPAC Name]
(5S)-5-Méthoxy-5-[(2Z,5Z,8Z,11E)-2,5,8,11-tétradécatétraén-1-yl]-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 5-methoxy-5-[(2Z,5Z,8Z,11E)-2,5,8,11-tetradecatetraen-1-yl]-, (5S)- [ACD/Index Name]
homaxinolide C
(5S)-5-methoxy-5-[(2Z,5Z,8Z,11E)-tetradeca-2,5,8,11-tetraen-1-yl]furan-2(5H)-one
(6Z,9Z,12Z,15E)-(S)-4-methoxyoctadeca-2,6,9,12,15-pentaen-4-olide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL460548/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 439.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 187.7±23.3 °C
Index of Refraction: 1.522
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1354.66
ACD/KOC (pH 5.5): 6072.44
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1354.66
ACD/KOC (pH 7.4): 6072.44
Polar Surface Area: 36 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 298.8±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-007  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  0.03197
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.995E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -3.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3549
   Biowin2 (Non-Linear Model)     :   0.3740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5351
   Biowin6 (MITI Non-Linear Model):   0.2699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6657
 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):  0.000413 Pa (3.1E-006 mm Hg)
  Log Koa (Koawin est  ): 9.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  0.00112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.208 
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  0.082 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.8819 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 275.2819 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.524 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.975 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.174999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    80.175003 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.527 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.343 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5642
      Log Koc:  3.751 

 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 = 4.322 (BCF = 2.101e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.97  hours   (2.457 days)
    Half-Life from Model Lake :      789.2  hours   (32.88 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.68  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.006           0.351        1000       
   Water     2.63            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  66.6            8.1e+003     0          
     Persistence Time: 2.82e+003 hr

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