ChemSpider 2D Image | (4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-10,11-Dihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid | C29H44O4

(4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-10,11-Dihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid

  • Molecular FormulaC29H44O4
  • Average mass456.657 Da
  • Monoisotopic mass456.323975 Da
  • ChemSpider ID553058

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-10,11-Dihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylen-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picencarbonsäure [German] [ACD/IUPAC Name]
(4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-10,11-Dihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid [ACD/IUPAC Name]
(4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-10,11-Dihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid
4a(2H)-Picenecarboxylic acid, 1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-10,11-dihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylene-, (4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)- [ACD/Index Name]
Acide (4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-10,11-dihydroxy-2,2,6a,6b,12a-pentaméthyl-9-méthylène-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-4a(2H)-picènecarboxylique [French] [ACD/IUPAC Name]
10,11-Dihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid
2α,3α-Dihydroxy-24-nor-4(23),12-oleanadien-28-oic acid
rel-(4aR,6aR,6bS,8aS,10R,11S,12aS,12bS,14bR)-10,11-dihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 315.0±26.6 °C
Index of Refraction: 1.579
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 10990.07
ACD/KOC (pH 5.5): 14769.99
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 172.87
ACD/KOC (pH 7.4): 232.33
Polar Surface Area: 78 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 391.4±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-015  (Modified Grain method)
    Subcooled liquid VP: 9.23E-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):  0.01237
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.181E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -9.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0006
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8139  (months      )
   Biowin4 (Primary Survey Model) :   3.0661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4555
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8841
 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):  1.23E-010 Pa (9.23E-013 mm Hg)
  Log Koa (Koawin est  ): 15.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+004 
       Octanol/air (Koa) model:  587 
   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 = 180.4940 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8421
      Log Koc:  3.925 

 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: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.347E+007  hours   (2.228E+006 days)
    Half-Life from Model Lake : 5.833E+008  hours   (2.43E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.0106          0.985        1000       
   Water     2.15            1.44e+003    1000       
   Soil      33.8            2.88e+003    1000       
   Sediment  64.1            1.3e+004     0          
     Persistence Time: 4.25e+003 hr

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