ChemSpider 2D Image | Lippisidoquinone | C30H26O5

Lippisidoquinone

  • Molecular FormulaC30H26O5
  • Average mass466.524 Da
  • Monoisotopic mass466.178009 Da
  • ChemSpider ID9256262

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,10R,11R,15R)-2-Hydroxy-10-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaen-9,17,24-trion [German] [ACD/IUPAC Name]
(2R,10R,11R,15R)-2-Hydroxy-10-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione [ACD/IUPAC Name]
(2R,10R,11R,15R)-2-Hydroxy-10-[(1E)-3-hydroxy-3-méthyl-1-butén-1-yl]-13-méthylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tétracosa-1(16),3,5,7,13,18,20,22-octaène-9,17,24-trione [French] [ACD/IUPAC Name]
7,6,14-[1]Butene[1,4,4]triylbenzo[4,5]cycloocta[1,2-b]naphthalene-5,8,13(6H)-trione, 7,14-dihydro-14-hydroxy-6-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-17-methyl-, (6R,7R,14R,15R)- [ACD/Index Name]
Lippisidoquinone
(6R,7R,14R,15R)-14-hydroxy-6-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-17-methyl-7,14-dihydro-7,6,14-(but[1]ene[1,4,4]triyl)benzo[4,5]cycloocta[1,2-b]naphthalene-5,8,13(6H)-trione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL461908/
lippsidoquinone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 698.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 390.2±28.0 °C
Index of Refraction: 1.700
Molar Refractivity: 129.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7785.84
ACD/KOC (pH 5.5): 21231.80
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7784.59
ACD/KOC (pH 7.4): 21228.40
Polar Surface Area: 92 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 333.9±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-018  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  0.03095
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15689 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Benzyl Alcohols
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.461E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -16.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0059
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4644  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6477  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0104
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6061
 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):  3.64E-013 Pa (2.73E-015 mm Hg)
  Log Koa (Koawin est  ): 21.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E+006 
       Octanol/air (Koa) model:  1.09E+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 = 206.9681 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 214.5681 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.620 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.598 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.224998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    44.312500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.622 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.621 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  7420
      Log Koc:  3.870 

 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 = 2.588 (BCF = 386.9)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.004E+015  hours   (4.182E+013 days)
    Half-Life from Model Lake : 1.095E+016  hours   (4.562E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.00076         0.414        1000       
   Water     2.49            4.32e+003    1000       
   Soil      71.4            8.64e+003    1000       
   Sediment  26.1            3.89e+004    0          
     Persistence Time: 9.18e+003 hr

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