ChemSpider 2D Image | (6Z,9Z)-3,7,11,11,14-Pentamethyl-16-oxatricyclo[,5~]hexadeca-4,6,9,13-tetraene-8,15-dione | C20H24O3


  • Molecular FormulaC20H24O3
  • Average mass312.403 Da
  • Monoisotopic mass312.172546 Da
  • ChemSpider ID4732629
  • Double-bond stereo - Double-bond stereo

More details:

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

(6Z,9Z)-3,7,11,11,14-Pentamethyl-16-oxatricyclo[,5]hexadeca-4,6,9,13-tetraen-8,15-dion [German] [ACD/IUPAC Name]
(6Z,9Z)-3,7,11,11,14-Pentamethyl-16-oxatricyclo[,5]hexadeca-4,6,9,13-tetraene-8,15-dione [ACD/IUPAC Name]
(6Z,9Z)-3,7,11,11,14-Pentaméthyl-16-oxatricyclo[,5]hexadéca-4,6,9,13-tétraène-8,15-dione [French] [ACD/IUPAC Name]
3a,6-Epoxy-3aH-cyclopentacyclododecene-4,11-dione, 2,3,7,8-tetrahydro-2,5,8,8,12-pentamethyl-, (9Z,12Z)- [ACD/Index Name]
2,3,7,8-Tetrahydro-2,5,8,8,12-pentamethyl-3α, 6-epoxy-3αh-cyclopentacyclododecin-4,11-dione
29444-03-9 [RN]
3a, 6-Epoxy-3aH-cyclopentacyclododecene-4,11-dione, 2,3,7, 8-tetrahydro-2,5,8,8,12-pentamethyl-, {[2R-(2R*,3aR*,9E,12Z)]-}
3a,6-Epoxy-3aH-cyclopentacyclododecene-4,11-dione, 2,3,7,8-tetrahydro-2,5,8,8,12-pentamethyl-, (2R-(2R*,3aR*,9E,12Z))- (9CI)
3a,6-Epoxy-3aH-cyclopentacyclododecin-4,11-dione, 2,3,7, 8-tetrahydro-2,5,8,8,12-pentamethyl-, {[2R-(2R*,3aR*,9E,12Z)]-}
Jatropha principle

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

AIDS160037 [DBID]
AIDS-160037 [DBID]
NSC 135037 [DBID]
NSC135037 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 223.8±30.2 °C
Index of Refraction: 1.561
Molar Refractivity: 89.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 298.26
ACD/KOC (pH 5.5): 2055.52
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 298.26
ACD/KOC (pH 7.4): 2055.52
Polar Surface Area: 43 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 41.6±5.0 dyne/cm
Molar Volume: 275.3±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-007  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  0.5814
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.647E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -6.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1027
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0309  (months      )
   Biowin4 (Primary Survey Model) :   3.0359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2336
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7659
 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):  0.00101 Pa (7.59E-006 mm Hg)
  Log Koa (Koawin est  ): 11.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.0474 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0967 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.2973 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    71.366249 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     23.124 Min
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  333.8
      Log Koc:  2.523 

 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 = 3.134 (BCF = 1360)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.553E+004  hours   (3564 days)
    Half-Life from Model Lake : 9.332E+005  hours   (3.888E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00563         0.284        1000       
   Water     8.82            1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  25.8            1.3e+004     0          
     Persistence Time: 2.25e+003 hr


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