ChemSpider 2D Image | (4beta,5alpha,9beta)-4,14-Dimethyl-9,19-cycloergost-24(28)-en-3-one | C30H48O

(4β,5α,9β)-4,14-Dimethyl-9,19-cycloergost-24(28)-en-3-one

  • Molecular FormulaC30H48O
  • Average mass424.702 Da
  • Monoisotopic mass424.370514 Da
  • ChemSpider ID8749751

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4β,5α,9β)-4,14-Dimethyl-9,19-cycloergost-24(28)-en-3-on [German] [ACD/IUPAC Name]
(4β,5α,9β)-4,14-Dimethyl-9,19-cycloergost-24(28)-en-3-one [ACD/IUPAC Name]
(4β,5α,9β)-4,14-Diméthyl-9,19-cycloergost-24(28)-én-3-one [French] [ACD/IUPAC Name]
9,19-Cycloergost-24(28)-en-3-one, 4,14-dimethyl-, (4β,5α,9β)- [ACD/Index Name]
4-epicycloeucalenone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL427441/

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) =  10.83

 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):  1.204e-006
       log Kow used: 10.83 (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]:  1.908E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.83  (KowWin est)
  Log Kaw used:  -1.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.034
      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  ): 12.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.302 
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3160 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.83 (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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