ChemSpider 2D Image | (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-Hydroxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxo-4,6,8-undecatrien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid | C30H42O6

(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-Hydroxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxo-4,6,8-undecatrien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid

  • Molecular FormulaC30H42O6
  • Average mass498.651 Da
  • Monoisotopic mass498.298126 Da
  • ChemSpider ID9700962
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-Hydroxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxo-4,6,8-undecatrien-2-yliden]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalin-6-carbonsäure [German] [ACD/IUPAC Name]
(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-Hydroxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxo-4,6,8-undecatrien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid [ACD/IUPAC Name]
(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-Hydroxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid (non-preferred name)
1H-Benz[e]indene-6-carboxylic acid, dodecahydro-7-hydroxy-3-[(3E,5E,7E)-9-hydroxy-1,5,9-trimethyl-2-oxo-3,5,7-decatrien-1-ylidene]-3a,6,9a-trimethyl-2-oxo-, (3Z,3aS,5aR,6R,7R,9aR,9bS)- [ACD/Index Name]
Acide (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(4E,6E,8E)-10-hydroxy-6,10-diméthyl-3-oxo-4,6,8-undécatrién-2-ylidène]-3a,6,9a-triméthyl-2-oxododécahydro-1H-cyclopenta[a]naphtalène-6-carboxylique [French] [ACD/IUPAC Name]
(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
Globostellatic acid F

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 670.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.7±6.0 kJ/mol
Flash Point: 373.2±28.0 °C
Index of Refraction: 1.562
Molar Refractivity: 139.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 39.00
ACD/KOC (pH 5.5): 214.30
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.50
Polar Surface Area: 112 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 428.6±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-018  (Modified Grain method)
    Subcooled liquid VP: 4.72E-015 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):  0.02212
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.696E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -15.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0195
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7283  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9851  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2466
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3714
 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):  6.29E-013 Pa (4.72E-015 mm Hg)
  Log Koa (Koawin est  ): 21.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E+006 
       Octanol/air (Koa) model:  1.33E+009 
   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 = 169.1346 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 175.5946 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.759 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.731 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.490000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     6.577500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.238 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.182 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  126.2
      Log Koc:  2.101 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.168E+014  hours   (2.153E+013 days)
    Half-Life from Model Lake : 5.638E+015  hours   (2.349E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.000879        1.12         1000       
   Water     1.61            4.32e+003    1000       
   Soil      63.4            8.64e+003    1000       
   Sediment  34.9            3.89e+004    0          
     Persistence Time: 1.13e+004 hr


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