ChemSpider 2D Image | xeniaol | C20H26O3

xeniaol

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID10253157

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4E,4aS,11aR)-4-[(2E)-4-(Hydroxymethyl)-2,4-pentadien-1-yliden]-7-methyl-11-methylen-4,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-1(3H)-on [German] [ACD/IUPAC Name]
(4E,4aS,11aR)-4-[(2E)-4-(Hydroxymethyl)-2,4-pentadien-1-ylidene]-7-methyl-11-methylene-4,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-1(3H)-one [ACD/IUPAC Name]
(4E,4aS,11aR)-4-[(2E)-4-(Hydroxyméthyl)-2,4-pentadién-1-ylidène]-7-méthyl-11-méthylène-4,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-1(3H)-one [French] [ACD/IUPAC Name]
Cyclonona[c]pyran-1(3H)-one, 4,4a,5,6,9,10,11,11a-octahydro-4-[(2E)-4-(hydroxymethyl)-2,4-pentadien-1-ylidene]-7-methyl-11-methylene-, (4E,4aS,11aR)- [ACD/Index Name]
xeniaol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.1±6.0 kJ/mol
Flash Point: 212.8±22.9 °C
Index of Refraction: 1.546
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 576.59
ACD/KOC (pH 5.5): 3294.83
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 576.59
ACD/KOC (pH 7.4): 3294.83
Polar Surface Area: 47 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 291.6±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 3.78E-009 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):  2.641
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.052E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -5.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9308
   Biowin2 (Non-Linear Model)     :   0.9768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8045  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7525  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5045
   Biowin6 (MITI Non-Linear Model):   0.1824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0222
 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):  5.04E-007 Pa (3.78E-009 mm Hg)
  Log Koa (Koawin est  ): 10.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95 
       Octanol/air (Koa) model:  0.00494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 357.0637 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.568 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    79.559998 E-17 cm3/molecule-sec
      Half-Life =     0.014 Days (at 7E11 mol/cm3)
      Half-Life =     20.742 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4538
      Log Koc:  3.657 

 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 = 2.990 (BCF = 977.6)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.386E+004  hours   (577.6 days)
    Half-Life from Model Lake : 1.514E+005  hours   (6307 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.0207          0.233        1000       
   Water     20.1            360          1000       
   Soil      65.2            720          1000       
   Sediment  14.6            3.24e+003    0          
     Persistence Time: 535 hr

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