ChemSpider 2D Image | (4S,4aR,8aS)-4-[(E)-2-(3-Furyl)vinyl]-3,4a,8,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone | C20H26O2

(4S,4aR,8aS)-4-[(E)-2-(3-Furyl)vinyl]-3,4a,8,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone

  • Molecular FormulaC20H26O2
  • Average mass298.419 Da
  • Monoisotopic mass298.193268 Da
  • ChemSpider ID13076643
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:



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

(4S,4aR,8aS)-4-[(E)-2-(3-Furyl)vinyl]-3,4a,8,8-tétraméthyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphtalénone [French] [ACD/IUPAC Name]
(4S,4aR,8aS)-4-[(E)-2-(3-Furyl)vinyl]-3,4a,8,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone [ACD/IUPAC Name]
(4S,4aR,8aS)-4-[(E)-2-(3-Furyl)vinyl]-3,4a,8,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalinon [German] [ACD/IUPAC Name]
1(4H)-Naphthalenone, 4-[(E)-2-(3-furanyl)ethenyl]-4a,5,6,7,8,8a-hexahydro-3,4a,8,8-tetramethyl-, (4S,4aR,8aS)- [ACD/Index Name]
919103-33-6 [RN]
rel-(4R,4aS,8aR)-4-[(1E)-2-(3-Furanyl)ethenyl]-4a,5,6,7,8,8a-hexahydro-3,4a,8,8-tetramethyl-1(4H)-naphthalenone
[56324-54-0] [RN]
56324-54-0 [RN]
Hedychenone
MFCD20260848

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

Density: 1.1±0.1 g/cm3
Boiling Point: 402.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 193.2±21.1 °C
Index of Refraction: 1.571
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10127.73
ACD/KOC (pH 5.5): 25629.21
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10127.73
ACD/KOC (pH 7.4): 25629.21
Polar Surface Area: 30 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 280.3±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-006  (Modified Grain method)
    Subcooled liquid VP: 2.82E-005 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):  0.06292
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -3.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2444
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0930  (months      )
   Biowin4 (Primary Survey Model) :   3.0881  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2062
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3306
 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):  0.00376 Pa (2.82E-005 mm Hg)
  Log Koa (Koawin est  ): 9.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000798 
       Octanol/air (Koa) model:  0.00138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.028 
       Mackay model           :  0.06 
       Octanol/air (Koa) model:  0.0994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.1508 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 189.7508 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.705 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.676 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.218750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.934 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.307 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.044 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.513E+004
      Log Koc:  4.876 

 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 = 4.078 (BCF = 1.197e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        145  hours   (6.043 days)
    Half-Life from Model Lake :       1727  hours   (71.96 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00976         0.815        1000       
   Water     2.45            1.44e+003    1000       
   Soil      34.6            2.88e+003    1000       
   Sediment  62.9            1.3e+004     0          
     Persistence Time: 4e+003 hr




                    

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