ChemSpider 2D Image | xeniolide C | C22H30O4

xeniolide C

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID9967404

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(5E)-2-Methyl-5-[(4aS,7E,11aR)-7-methyl-11-methylen-3-oxo-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4(3H)-yliden]-1-penten-3-yl-acetat [German] [ACD/IUPAC Name]
(5E)-2-Methyl-5-[(4aS,7E,11aR)-7-methyl-11-methylene-3-oxo-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4(3H)-ylidene]-1-penten-3-yl acetate [ACD/IUPAC Name]
Acétate de (5E)-2-méthyl-5-[(4aS,7E,11aR)-7-méthyl-11-méthylène-3-oxo-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4(3H)-ylidène]-1-pentén-3-yle [French] [ACD/IUPAC Name]
Cyclonona[c]pyran-3(1H)-one, 4-[3-(acetyloxy)-4-methyl-4-penten-1-ylidene]-4,4a,5,6,9,10,11,11a-octahydro-7-methyl-11-methylene-, (4E,4aS,7E,11aR)- [ACD/Index Name]
xeniolide C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 503.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 250.2±28.5 °C
Index of Refraction: 1.517
Molar Refractivity: 101.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7220.90
ACD/KOC (pH 5.5): 20117.35
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7220.90
ACD/KOC (pH 7.4): 20117.35
Polar Surface Area: 53 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 37.9±5.0 dyne/cm
Molar Volume: 336.9±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-008  (Modified Grain method)
    Subcooled liquid VP: 4.32E-007 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):  0.04662
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11728 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -3.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9252
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7885  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4938
   Biowin6 (MITI Non-Linear Model):   0.1903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1611
 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):  5.76E-005 Pa (4.32E-007 mm Hg)
  Log Koa (Koawin est  ): 9.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0521 
       Octanol/air (Koa) model:  0.00117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.653 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.0857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.9636 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.793751 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.258 Min
   Fraction sorbed to airborne particulates (phi): 0.73 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.473E+004
      Log Koc:  4.541 

 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 = 3.873 (BCF = 7469)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      250.5  hours   (10.44 days)
    Half-Life from Model Lake :       2891  hours   (120.5 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.00706         0.351        1000       
   Water     4.36            900          1000       
   Soil      36.8            1.8e+003     1000       
   Sediment  58.9            8.1e+003     0          
     Persistence Time: 2.38e+003 hr

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