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ChemSpider 2D Image | (2R,4aS,6aR,8aR,12bR,14aS)-8a-Formyl-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,12b,13,14,14a,14b-icosahydro-2-picenecarboxylic acid | C30H44O5

(2R,4aS,6aR,8aR,12bR,14aS)-8a-Formyl-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,12b,13,14,14a,14b-icosahydro-2-picenecarboxylic acid

  • Molecular FormulaC30H44O5
  • Average mass484.667 Da
  • Monoisotopic mass484.318878 Da
  • ChemSpider ID4474919

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

Date of deprecation: 15:31, Sep 2, 2016
Reason for deprecation: Deprecate record: 3 undefined stereocentres

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Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(2R,4aS,6aR,8aR,12bR,14aS)-8a-Formyl-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,12b,13,14,14a,14b-icosahydro-2-picencarbonsäure [German] [ACD/IUPAC Name]
(2R,4aS,6aR,8aR,12bR,14aS)-8a-Formyl-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,12b,13,14,14a,14b-icosahydro-2-picenecarboxylic acid [ACD/IUPAC Name]
2-Picenecarboxylic acid, 8a-formyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,12b,13,14,14a,14b-eicosahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-, (2R,4aS,6aR,8aR,12bR,14aS)- [ACD/Index Name]
Acide (2R,4aS,6aR,8aR,12bR,14aS)-8a-formyl-10-hydroxy-2,4a,6a,9,12b,14a-hexaméthyl-11-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,12b,13,14,14a,14b-icosahydro-2-picènecarboxylique [French] [ACD/IUPAC Name]
Cangoronine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 613.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.4±6.0 kJ/mol
Flash Point: 338.6±28.0 °C
Index of Refraction: 1.578
Molar Refractivity: 135.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 15247.54
ACD/KOC (pH 5.5): 20372.88
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 237.55
ACD/KOC (pH 7.4): 317.40
Polar Surface Area: 92 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 408.1±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-016  (Modified Grain method)
    Subcooled liquid VP: 1.26E-013 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):  0.00976
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012932 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -9.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0639
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3798  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9173  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7844
   Biowin6 (MITI Non-Linear Model):   0.2204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6783
 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):  1.68E-011 Pa (1.26E-013 mm Hg)
  Log Koa (Koawin est  ): 15.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+005 
       Octanol/air (Koa) model:  2.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.5530 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3050
      Log Koc:  3.484 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.79E+008  hours   (1.162E+007 days)
    Half-Life from Model Lake : 3.044E+009  hours   (1.268E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.00614         1.34         1000       
   Water     1.22            4.32e+003    1000       
   Soil      44.8            8.64e+003    1000       
   Sediment  53.9            3.89e+004    0          
     Persistence Time: 9.71e+003 hr

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