ChemSpider 2D Image | (5R,6S)-5-Isopropenyl-3,6-dimethyl-6-vinyl-6,7-dihydro-1-benzofuran-4(5H)-one | C15H18O2

(5R,6S)-5-Isopropenyl-3,6-dimethyl-6-vinyl-6,7-dihydro-1-benzofuran-4(5H)-one

  • Molecular FormulaC15H18O2
  • Average mass230.302 Da
  • Monoisotopic mass230.130676 Da
  • ChemSpider ID4475987

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5R,6S)-5-Isopropenyl-3,6-dimethyl-6-vinyl-6,7-dihydro-1-benzofuran-4(5H)-on [German] [ACD/IUPAC Name]
(5R,6S)-5-Isopropenyl-3,6-dimethyl-6-vinyl-6,7-dihydro-1-benzofuran-4(5H)-one [ACD/IUPAC Name]
(5R,6S)-5-Isopropényl-3,6-diméthyl-6-vinyl-6,7-dihydro-1-benzofuran-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, (5R,6S)- [ACD/Index Name]
(5R,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
20085-85-2 [RN]
Epicurzerenone

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 320.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 148.2±20.6 °C
    Index of Refraction: 1.550
    Molar Refractivity: 69.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 940.95
    ACD/KOC (pH 5.5): 4678.19
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 940.95
    ACD/KOC (pH 7.4): 4678.19
    Polar Surface Area: 30 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 216.6±3.0 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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000279  (Modified Grain method)
    Subcooled liquid VP: 0.00144 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):  5.649
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.221 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 :   4.17E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -2.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1134
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2843
   Biowin6 (MITI Non-Linear Model):   0.0653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9077
 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):  0.192 Pa (0.00144 mm Hg)
  Log Koa (Koawin est  ): 7.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-005 
       Octanol/air (Koa) model:  3.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000564 
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.00027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.0928 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.650000 E-17 cm3/molecule-sec
      Half-Life =     0.314 Days (at 7E11 mol/cm3)
      Half-Life =      7.535 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137
      Log Koc:  2.137 

 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 = 2.663 (BCF = 460.1)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.86  hours
    Half-Life from Model Lake :      376.6  hours   (15.69 days)

 Removal In Wastewater Treatment:
    Total removal:              49.81  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.27  percent
    Total to Air:                1.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0473          0.94         1000       
   Water     13.9            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  7.75            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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