ChemSpider 2D Image | Coronalolic acid | C30H46O4

Coronalolic acid

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID8823421

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1H-Cyclopenta[a]cyclopropa[e]naphthalene-6a(7H)-propanoic acid, 1-[(1R,4E)-1,5-dimethyl-6-oxo-4-hexen-1-yl]decahydro-6-[1-(hydroxymethyl)ethenyl]-3a,9a-dimethyl-, (1R,3aS,3bS,6R,6aR,7aS,9aR)- [ACD/Index Name]
3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-6-(3-Hydroxy-1-propen-2-yl)-3a,9a-dimethyl-1-[(2R,5E)-6-methyl-7-oxo-5-hepten-2-yl]decahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid [ACD/IUPAC Name]
3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-6-(3-Hydroxy-1-propen-2-yl)-3a,9a-dimethyl-1-[(2R,5E)-6-methyl-7-oxo-5-hepten-2-yl]decahydro-1H-cyclopenta[a]cyclopropa[e]naphthalin-6a(7H)-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-6-(3-hydroxy-1-propén-2-yl)-3a,9a-diméthyl-1-[(2R,5E)-6-méthyl-7-oxo-5-heptén-2-yl]décahydro-1H-cyclopenta[a]cyclopropa[e]naphtalén-6a(7H)-yl]propanoïque [French] [ACD/IUPAC Name]
Coronalolic acid
[268214-52-4] [RN]
268214-52-4 [RN]
3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
MFCD20260634

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 608.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.0 mmHg at 25°C
    Enthalpy of Vaporization: 103.7±6.0 kJ/mol
    Flash Point: 335.9±19.7 °C
    Index of Refraction: 1.551
    Molar Refractivity: 135.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 7.24
    ACD/LogD (pH 5.5): 5.82
    ACD/BCF (pH 5.5): 10055.80
    ACD/KOC (pH 5.5): 15183.99
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 161.48
    ACD/KOC (pH 7.4): 243.83
    Polar Surface Area: 75 Å2
    Polarizability: 53.7±0.5 10-24cm3
    Surface Tension: 46.3±5.0 dyne/cm
    Molar Volume: 425.0±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) =  8.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-014  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  0.001096
       log Kow used: 8.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.572E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.09  (KowWin est)
  Log Kaw used:  -10.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3038
   Biowin2 (Non-Linear Model)     :   0.1643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8574  (months      )
   Biowin4 (Primary Survey Model) :   3.2665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7280
   Biowin6 (MITI Non-Linear Model):   0.2486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3552
 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):  3.77E-010 Pa (2.83E-012 mm Hg)
  Log Koa (Koawin est  ): 18.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+003 
       Octanol/air (Koa) model:  1.04E+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 = 119.7598 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.383000 E-17 cm3/molecule-sec
      Half-Life =     0.481 Days (at 7E11 mol/cm3)
      Half-Life =     11.542 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    :  4.628E+004
      Log Koc:  4.665 

 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: 8.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.782E+009  hours   (7.423E+007 days)
    Half-Life from Model Lake : 1.944E+010  hours   (8.098E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0161          1.81         1000       
   Water     1.38            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement