ChemSpider 2D Image | (4aS,5aS,6aR,6bS)-3,6b-Dimethyl-5-methylene-4a,5,5a,6,6a,6b-hexahydrocyclopropa[2,3]indeno[5,6-b]furan-2(4H)-one | C15H16O2

(4aS,5aS,6aR,6bS)-3,6b-Dimethyl-5-methylene-4a,5,5a,6,6a,6b-hexahydrocyclopropa[2,3]indeno[5,6-b]furan-2(4H)-one

  • Molecular FormulaC15H16O2
  • Average mass228.286 Da
  • Monoisotopic mass228.115036 Da
  • ChemSpider ID295384

  • defined stereocentres - 4 of 4 defined stereocentres

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(4aS,5aS,6aR,6bS)-3,6b-Dimethyl-5-methylen-4a,5,5a,6,6a,6b-hexahydrocyclopropa[2,3]indeno[5,6-b]furan-2(4H)-on [German] [ACD/IUPAC Name]
(4aS,5aS,6aR,6bS)-3,6b-Dimethyl-5-methylene-4a,5,5a,6,6a,6b-hexahydrocyclopropa[2,3]indeno[5,6-b]furan-2(4H)-one [ACD/IUPAC Name]
(4aS,5aS,6aR,6bS)-3,6b-Diméthyl-5-méthylène-4a,5,5a,6,6a,6b-hexahydrocyclopropa[2,3]indéno[5,6-b]furan-2(4H)-one [French] [ACD/IUPAC Name]
(4aS,5aS,6aR,6bS)-3,6b-dimethyl-5-methylidene-4a,5,5a,6,6a,6b-hexahydrocyclopropa[2,3]indeno[5,6-b]furan-2(4H)-one
Cycloprop[2,3]indeno[5,6-b]furan-2(4H)-one, 4a,5,5a,6,6a,6b-hexahydro-3,6b-dimethyl-5-methylene-, (4aS,5aS,6aR,6bS)- [ACD/Index Name]
(±)-chloranthalactone A
(1S,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
1332642-56-4 [RN]
66395-02-6 [RN]
Dehydroshizukanolide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC334031 [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: 411.1±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 173.5±23.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 63.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.63
    ACD/KOC (pH 5.5): 1049.61
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 116.63
    ACD/KOC (pH 7.4): 1049.61
    Polar Surface Area: 26 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 42.0±5.0 dyne/cm
    Molar Volume: 187.7±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00017 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):  75.81
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.628E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -1.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6291
   Biowin2 (Non-Linear Model)     :   0.8931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5405
   Biowin6 (MITI Non-Linear Model):   0.2669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1723
 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):  0.0227 Pa (0.00017 mm Hg)
  Log Koa (Koawin est  ): 4.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  1.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00476 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  8.49E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.5925 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.422501 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.587 Min
   Fraction sorbed to airborne particulates (phi): 0.00762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3796
      Log Koc:  3.579 

 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 = 1.656 (BCF = 45.27)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000649 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.905  hours
    Half-Life from Model Lake :      158.4  hours   (6.599 days)

 Removal In Wastewater Treatment:
    Total removal:              26.32  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.39  percent
    Total to Air:               20.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0767          0.529        1000       
   Water     15.5            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.403           8.1e+003     0          
     Persistence Time: 621 hr

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