ChemSpider 2D Image | fomefficinic acid A | C31H48O3

fomefficinic acid A

  • Molecular FormulaC31H48O3
  • Average mass468.711 Da
  • Monoisotopic mass468.360352 Da
  • ChemSpider ID9606182

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

120527-41-5 [RN]
24-Methylen-3-oxolanost-8-en-21-säure [German] [ACD/IUPAC Name]
24-Methylene-3-oxolanost-8-en-21-oic acid [ACD/IUPAC Name]
Acide 24-méthylène-3-oxolanost-8-én-21-oïque [French] [ACD/IUPAC Name]
dehydroeburiconic acid
fomefficinic acid A
Lanost-8-en-21-oic acid, 24-methylene-3-oxo- [ACD/Index Name]
24-methylidene-3-oxolanost-8-en-21-oic acid
dehydroeburicoic acid
  • Miscellaneous

    • Chemical Class:

      A tetracyclic triterpenoid that is lanost-8-en-21-oic acid substituted by a methylidene group at position 24 and an oxo group at position 3. It has been isolated from <ital>Poria cocos</ital>. ChEBI CHEBI:68358
      A tetracyclic triterpenoid that is lanost-8-en-21-oic acid substituted by a methylidene group at position 24 and an oxo group at position 3. It has been isolated from Poria cocos. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68358, CHEBI:68358

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

Density: 1.1±0.1 g/cm3
Boiling Point: 570.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 93.6±6.0 kJ/mol
Flash Point: 313.0±26.6 °C
Index of Refraction: 1.535
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.91
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 54374.82
ACD/KOC (pH 5.5): 47034.11
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 856.49
ACD/KOC (pH 7.4): 740.86
Polar Surface Area: 54 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 41.2±5.0 dyne/cm
Molar Volume: 443.5±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) =  9.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-011  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  2.007e-005
       log Kow used: 9.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.54  (KowWin est)
  Log Kaw used:  -5.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1318
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6570  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0825
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5709
 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):  6.65E-007 Pa (4.99E-009 mm Hg)
  Log Koa (Koawin est  ): 15.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51 
       Octanol/air (Koa) model:  661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.5518 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.36E+005
      Log Koc:  5.971 

 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: 9.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.024E+004  hours   (1677 days)
    Half-Life from Model Lake : 4.392E+005  hours   (1.83E+004 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       0.00393         0.928        1000       
   Water     0.743           4.32e+003    1000       
   Soil      39.8            8.64e+003    1000       
   Sediment  59.4            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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