ChemSpider 2D Image | 4,10a-Dimethyl-7-methylene-8-oxo-1a,2,3,6,6a,7,8,9a,10,10a-decahydrooxireno[8,9]cyclodeca[1,2-b]furan-6-yl acetate | C17H22O5

4,10a-Dimethyl-7-methylene-8-oxo-1a,2,3,6,6a,7,8,9a,10,10a-decahydrooxireno[8,9]cyclodeca[1,2-b]furan-6-yl acetate

  • Molecular FormulaC17H22O5
  • Average mass306.354 Da
  • Monoisotopic mass306.146729 Da
  • ChemSpider ID4725687

  • Double-bond stereo - Double-bond stereo

More details:

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

4,10a-Dimethyl-7-methylen-8-oxo-1a,2,3,6,6a,7,8,9a,10,10a-decahydrooxireno[8,9]cyclodeca[1,2-b]furan-6-yl-acetat [German] [ACD/IUPAC Name]
4,10a-Dimethyl-7-methylene-8-oxo-1a,2,3,6,6a,7,8,9a,10,10a-decahydrooxireno[2',3':8,9]cyclodeca[1,2-b]furan-6-yl acetate
4,10a-Dimethyl-7-methylene-8-oxo-1a,2,3,6,6a,7,8,9a,10,10a-decahydrooxireno[8,9]cyclodeca[1,2-b]furan-6-yl acetate [ACD/IUPAC Name]
6-(Acetyloxy)-1a,3,6,6a,7,9a,10,10a-octahydro-4,10a-dimethyl-7-methyleneoxireno[8,9]cyclodeca[1,2-b]furan-8(2H)-one
Acétate de 4,10a-diméthyl-7-méthylène-8-oxo-1a,2,3,6,6a,7,8,9a,10,10a-décahydrooxiréno[8,9]cyclodéca[1,2-b]furan-6-yle [French] [ACD/IUPAC Name]
Oxireno[8,9]cyclodeca[1,2-b]furan-8(2H)-one, 6-(acetyloxy)-1a,3,6,6a,7,9a,10,10a-octahydro-4,10a-dimethyl-7-methylene- [ACD/Index Name]
Chrysanthin
Germacra-4,11(13)-dien-12-oic acid, 1α, 10α-epoxy-6,8β-dihydroxy-, 12,8-lactone, acetate
Germacra-4,11(13)-dien-12-oic acid, 1α,10α-epoxy-6,8β-dihydroxy-, 12,8-lactone, acetate (8CI)
Germacra-4,11(13)-dien-12-oic acid, 1β,10-epoxy-6α, 8α-dihydroxy-, 12,8-lactone, acetate, (E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-31868 [DBID]
AIDS124322 [DBID]
AIDS-124322 [DBID]
NSC 22070 [DBID]
NSC22070 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 449.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 198.8±28.8 °C
Index of Refraction: 1.531
Molar Refractivity: 79.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.05
ACD/KOC (pH 5.5): 397.60
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.05
ACD/KOC (pH 7.4): 397.60
Polar Surface Area: 65 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 255.9±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-007  (Modified Grain method)
    Subcooled liquid VP: 6.12E-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):  158.3
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.829E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -7.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4188
   Biowin2 (Non-Linear Model)     :   0.8409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6860
   Biowin6 (MITI Non-Linear Model):   0.3103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0732
 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):  0.000816 Pa (6.12E-006 mm Hg)
  Log Koa (Koawin est  ): 9.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00368 
       Octanol/air (Koa) model:  0.000608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  0.0464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8476 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.9
      Log Koc:  2.217 

 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 = 0.970 (BCF = 9.339)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.019E+005  hours   (2.925E+004 days)
    Half-Life from Model Lake : 7.657E+006  hours   (3.191E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.00967         0.481        1000       
   Water     22.8            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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