ChemSpider 2D Image | claraenone | C28H38O4

claraenone

  • Molecular FormulaC28H38O4
  • Average mass438.599 Da
  • Monoisotopic mass438.277008 Da
  • ChemSpider ID8247396

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3a'S,5'R,7a'S)-5'-[(2E)-4-(5-Hydroxy-2-methoxy-3-methylphenyl)-2-buten-2-yl]-3a',5,5,7a'-tetramethyl-1',2',3',3a',7',7a'-hexahydro-5H-spiro[furan-2,4'-inden]-6'(5'H)-on [German] [ACD/IUPAC Name]
(2R,3a'S,5'R,7a'S)-5'-[(2E)-4-(5-Hydroxy-2-methoxy-3-methylphenyl)-2-buten-2-yl]-3a',5,5,7a'-tetramethyl-1',2',3',3a',7',7a'-hexahydro-5H-spiro[furan-2,4'-inden]-6'(5'H)-one [ACD/IUPAC Name]
(2R,3a'S,5'R,7a'S)-5'-[(2E)-4-(5-Hydroxy-2-méthoxy-3-méthylphényl)-2-butén-2-yl]-3a',5,5,7a'-tétraméthyl-1',2',3',3a',7',7a'-hexahydro-5H-spiro[furan-2,4'-inden]-6'(5'H)-one [French] [ACD/IUPAC Name]
claraenone
Spiro[furan-2(5H),4'-[4H]inden]-6'(5'H)-one, 1',2',3',3'a,7',7'a-hexahydro-5'-[(1E)-3-(5-hydroxy-2-methoxy-3-methylphenyl)-1-methyl-1-propen-1-yl]-3'a,5,5,7'a-tetramethyl-, (2R,3a'S,5'R,7a'S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 185.5±23.6 °C
Index of Refraction: 1.573
Molar Refractivity: 127.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 13939.96
ACD/KOC (pH 5.5): 32214.32
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 13929.64
ACD/KOC (pH 7.4): 32190.49
Polar Surface Area: 56 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 386.1±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) =  7.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-009 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):  0.002714
       log Kow used: 7.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.097E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.48  (KowWin est)
  Log Kaw used:  -10.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1805
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1988  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5490  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1710
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7143
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 17.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  7.82E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 342.4373 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.489 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.398E+005
      Log Koc:  5.380 

 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 = 4.147 (BCF = 1.403e+004)
       log Kow used: 7.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.285E+008  hours   (2.202E+007 days)
    Half-Life from Model Lake : 5.766E+009  hours   (2.402E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.000914        0.344        1000       
   Water     0.712           4.32e+003    1000       
   Soil      45.1            8.64e+003    1000       
   Sediment  54.2            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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