ChemSpider 2D Image | Ovatodiolide | C20H24O4

Ovatodiolide

  • Molecular FormulaC20H24O4
  • Average mass328.402 Da
  • Monoisotopic mass328.167450 Da
  • ChemSpider ID4953552
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,3E,5S,9R,12E)-3,12-Dimethyl-8-methylen-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7,17-dion [German] [ACD/IUPAC Name]
(1R,3E,5S,9R,12E)-3,12-Dimethyl-8-methylene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-dione [ACD/IUPAC Name]
(1R,3E,5S,9R,12E)-3,12-Diméthyl-8-méthylène-6,18-dioxatricyclo[14.2.1.05,9]nonadéca-3,12,16(19)-triène-7,17-dione [French] [ACD/IUPAC Name]
(3E,12E)-3,12-Dimethyl-8-methylene-6,18-dioxa-tricyclo[14.2.1.0.5,9]nonadeca-3,12,16(19)-triene-7,17-dione
11H-13,10-Methenofuro[2,3-f]oxacyclopentadecin-2,11(3H)-dione, 3a,4,5,8,9,13,14,16a-octahydro-6,15-dimethyl-3-methylene-, (3aR,6E,13R,15E,16aS)- [ACD/Index Name]
3,7,11,15(17)-Cembratetraene-16,2:19,6-diolide
3484-37-5 [RN]
Ovatodiolide
(3aR,6E,13R,15E,16aS)-6,15-dimethyl-3-methylidene-3a,4,5,8,9,13,14,16a-octahydro-13,10-(metheno)furo[2,3-f]oxacyclopentadecine-2,11(3H)-dione
(3E,12E)-3,12-Dimethyl-8-methylene-6,18-dioxa-tricyclo(14.2.1.0.5,9)nonadeca-3,12,16(19)-triene-7,17-dione

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

AIDS012261 [DBID]
AIDS-012261 [DBID]
NSC 156130 [DBID]
NSC156130 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 299.1±28.5 °C
Index of Refraction: 1.553
Molar Refractivity: 90.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.95
ACD/KOC (pH 5.5): 1333.54
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.95
ACD/KOC (pH 7.4): 1333.54
Polar Surface Area: 53 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 283.8±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 5.68E-008 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):  5.683
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.200E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -4.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9396
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7538  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8318  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5903
   Biowin6 (MITI Non-Linear Model):   0.2522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1713
 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):  7.57E-006 Pa (5.68E-008 mm Hg)
  Log Koa (Koawin est  ): 8.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  4.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.0035 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.2507 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    94.531250 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.457 Min
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.219E+004
      Log Koc:  4.086 

 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 = 2.155 (BCF = 143)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1513  hours   (63.05 days)
    Half-Life from Model Lake : 1.666E+004  hours   (694.2 days)

 Removal In Wastewater Treatment:
    Total removal:              18.79  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.52  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0233          0.23         1000       
   Water     24.3            360          1000       
   Soil      74              720          1000       
   Sediment  1.66            3.24e+003    0          
     Persistence Time: 469 hr




                    

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