ChemSpider 2D Image | (2S,4aR,6aS,6bR,8aR,10S,12aS,12bR)-10-Hydroxy-2,6a,6b,9,9,12a-hexamethyl-13-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydro-2-picenecarboxylic acid | C29H42O4

(2S,4aR,6aS,6bR,8aR,10S,12aS,12bR)-10-Hydroxy-2,6a,6b,9,9,12a-hexamethyl-13-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydro-2-picenecarboxylic acid

  • Molecular FormulaC29H42O4
  • Average mass454.641 Da
  • Monoisotopic mass454.308319 Da
  • ChemSpider ID111549

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,4aR,6aS,6bR,8aR,10S,12aS,12bR)-10-Hydroxy-2,6a,6b,9,9,12a-hexamethyl-13-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydro-2-picencarbonsäure [German] [ACD/IUPAC Name]
(2S,4aR,6aS,6bR,8aR,10S,12aS,12bR)-10-Hydroxy-2,6a,6b,9,9,12a-hexamethyl-13-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydro-2-picenecarboxylic acid [ACD/IUPAC Name]
2-Picenecarboxylic acid, 2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydro-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-13-oxo-, (2S,4aR,6aS,6bR,8aR,10S,12aS,12bR)- [ACD/Index Name]
Acide (2S,4aR,6aS,6bR,8aR,10S,12aS,12bR)-10-hydroxy-2,6a,6b,9,9,12a-hexaméthyl-13-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadécahydro-2-picènecarboxylique [French] [ACD/IUPAC Name]
(2S,4AR,6AS,6BR,8AR,10S,12AS,12BR)-10-HYDROXY-2,6A,6B,9,9,12A-HEXAMETHYL-13-OXO-2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13-OCTADECAHYDROPICENE-2-CARBOXYLIC ACID
(2S,4AR,6AS,6BR,8AR,10S,12AS,12BR)-10-HYDROXY-2,6A,6B,9,9,12A-HEXAMETHYL-13-OXO-3,4,4A,5,6,7,8,8A,10,11,12,12B-DODECAHYDROPICENE-2-CARBOXYLIC ACID
95507-60-1 [RN]
Gliderinin
Glyderinine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 608.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 335.7±28.0 °C
Index of Refraction: 1.577
Molar Refractivity: 128.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 750.84
ACD/KOC (pH 5.5): 1674.09
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 12.69
ACD/KOC (pH 7.4): 28.30
Polar Surface Area: 75 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 388.4±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) =  7.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-014  (Modified Grain method)
    Subcooled liquid VP: 3.4E-012 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):  0.002815
       log Kow used: 7.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.528E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.73  (KowWin est)
  Log Kaw used:  -11.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1503
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6359  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9174  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3801
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3342
 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):  4.53E-010 Pa (3.4E-012 mm Hg)
  Log Koa (Koawin est  ): 19.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E+003 
       Octanol/air (Koa) model:  2.58E+006 
   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 = 265.9870 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.953 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 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    :  1.55E+004
      Log Koc:  4.190 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.987E+009  hours   (4.161E+008 days)
    Half-Life from Model Lake :  1.09E+011  hours   (4.54E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00325         0.815        1000       
   Water     0.751           4.32e+003    1000       
   Soil      40.8            8.64e+003    1000       
   Sediment  58.4            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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