ChemSpider 2D Image | cycloeucalenone | C30H48O

cycloeucalenone

  • Molecular FormulaC30H48O
  • Average mass424.702 Da
  • Monoisotopic mass424.370514 Da
  • ChemSpider ID10218459

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4α,5α,9β)-4,14-Dimethyl-9,19-cycloergost-24(28)-en-3-on [German] [ACD/IUPAC Name]
(4α,5α,9β)-4,14-Dimethyl-9,19-cycloergost-24(28)-en-3-one [ACD/IUPAC Name]
(4α,5α,9β)-4,14-Diméthyl-9,19-cycloergost-24(28)-én-3-one [French] [ACD/IUPAC Name]
1255-12-5 [RN]
9,19-Cycloergost-24(28)-en-3-one, 4,14-dimethyl-, (4α,5α,9β)- [ACD/Index Name]
cycloeucalenone
3H,19H-cyclopropa[9,10]cyclopenta[a]phenanthrene
4&α;,14&α;-dimethyl-9&β;,19-cyclo-ergost-24(24<sup>1</sup>)-en-3-one
9,19-cyclo-5&α;,9&β;-ergost-24(28)-en-3-one
  • Miscellaneous

    • Chemical Class:

      A pentacyclic triterpenoid that is 4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-ene which is substituted by an oxo group at position 3. It ; has been isolated from several plant species incl uding Quercus variabilis, Ammocharis coranica, Solanum cernuum and Tinospora crispa. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:142915
      A pentacyclic triterpenoid that is 4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-ene which is substituted by an oxo group at position 3. It has been isolated from several plant species includ ing Quercus variabilis, Ammocharis coranica, Solanum cernuum and Tinospora crispa. ChEBI CHEBI:142915

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

Density: 1.0±0.1 g/cm3
Boiling Point: 505.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 211.2±16.5 °C
Index of Refraction: 1.529
Molar Refractivity: 130.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.96
ACD/LogD (pH 5.5): 8.54
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1052489.50
ACD/LogD (pH 7.4): 8.54
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1052489.50
Polar Surface Area: 17 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 37.8±5.0 dyne/cm
Molar Volume: 422.7±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) =  10.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-008  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  4.811e-006
       log Kow used: 10.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2735e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.774E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.13  (KowWin est)
  Log Kaw used:  -1.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1835
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3896  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5990  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0765
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7192
 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):  0.000251 Pa (1.88E-006 mm Hg)
  Log Koa (Koawin est  ): 11.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.053 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.302 
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  0.809 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3161 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+007
      Log Koc:  7.098 

 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 = 0.524 (BCF = 3.339)
       log Kow used: 10.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.00153 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.892  hours
    Half-Life from Model Lake :      204.3  hours   (8.515 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.0116          2.84         1000       
   Water     0.742           4.32e+003    1000       
   Soil      39.9            8.64e+003    1000       
   Sediment  59.3            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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