ChemSpider 2D Image | shionone | C30H50O

shionone

  • Molecular FormulaC30H50O
  • Average mass426.717 Da
  • Monoisotopic mass426.386169 Da
  • ChemSpider ID16736026

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-Hexamethyl-8-(4-methyl-3-penten-1-yl)hexadecahydro-2(1H)-chrysenon [German] [ACD/IUPAC Name]
(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-Hexamethyl-8-(4-methyl-3-penten-1-yl)hexadecahydro-2(1H)-chrysenone [ACD/IUPAC Name]
(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-Hexaméthyl-8-(4-méthyl-3-pentén-1-yl)hexadécahydro-2(1H)-chrysénone [French] [ACD/IUPAC Name]
(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-Hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one
10376-48-4 [RN]
2(1H)-Chrysenone, hexadecahydro-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methyl-3-penten-1-yl)-, (1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)- [ACD/Index Name]
3b,5a,8,17ab-Tetramethyl-3-(4-methyl-3-pentenyl)-D-homoandrostan-17-one
BT0AMD31UB
D:A-Friedo-18,19-secolup-19-en-3-one
shionone
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  • Miscellaneous

    • Chemical Class:

      A tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4b<stereo>beta</stereo>, 6a<stereo>alpha</stereo>, 8<stereo>beta</stereo>, 10a<stereo>beta</st ereo> and 12a positions, by a 4-methylpent-3-enyl group at the 8<stereo>alpha</stereo> position, and with an oxo group at position 2. ChEBI CHEBI:63459
      A tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4bbeta, 6aalpha, 8beta, 10abeta and 12a positions, by a 4-methylpent-3-enyl group at the 8alph a position, and with an oxo group at position 2. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63459, CHEBI:63459

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

Density: 0.9±0.1 g/cm3
Boiling Point: 485.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 200.5±15.1 °C
Index of Refraction: 1.498
Molar Refractivity: 132.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 11.00
ACD/LogD (pH 5.5): 10.18
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 8193461.50
ACD/LogD (pH 7.4): 10.18
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 8193461.50
Polar Surface Area: 17 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 453.3±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) =  9.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  1.354e-005
       log Kow used: 9.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00047845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-003  atm-m3/mole
   Group Method:   9.96E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.169E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.59  (KowWin est)
  Log Kaw used:  -0.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3684
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1731  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4426  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2216
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8468
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 10.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.00573 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3438 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.504E+006
      Log Koc:  6.978 

 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 = 1.265 (BCF = 18.4)
       log Kow used: 9.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.25  hours
    Half-Life from Model Lake :      328.7  hours   (13.69 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0022          0.497        1000       
   Water     0.75            4.32e+003    1000       
   Soil      39.3            8.64e+003    1000       
   Sediment  59.9            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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