ChemSpider 2D Image | liphagal | C22H28O4

liphagal

  • Molecular FormulaC22H28O4
  • Average mass356.455 Da
  • Monoisotopic mass356.198761 Da
  • ChemSpider ID9813741
  • defined stereocentres - 3 of 3 defined stereocentres


More details:



Featured data source



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

(4aS,7R,12cS)-10,11-Dihydroxy-4,4,7,12c-tetramethyl-2,3,4,4a,5,6,7,12c-octahydro-1H-benzo[b]benzo[6,7]cyclohepta[1,2-d]furan-9-carbaldehyd [German] [ACD/IUPAC Name]
(4aS,7R,12cS)-10,11-Dihydroxy-4,4,7,12c-tetramethyl-2,3,4,4a,5,6,7,12c-octahydro-1H-benzo[b]benzo[6,7]cyclohepta[1,2-d]furan-9-carbaldehyde [ACD/IUPAC Name]
(4aS,7R,12cS)-10,11-Dihydroxy-4,4,7,12c-tétraméthyl-2,3,4,4a,5,6,7,12c-octahydro-1H-benzo[b]benzo[6,7]cyclohepta[1,2-d]furane-9-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Benzo[b]benzo[6,7]cyclohepta[1,2-d]furan-9-carboxaldehyde, 2,3,4,4a,5,6,7,12c-octahydro-10,11-dihydroxy-4,4,7,12c-tetramethyl-, (4aS,7R,12cS)- [ACD/Index Name]
liphagal
(+)-liphagal
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66578
  • Miscellaneous
    • Chemical Class:

      A meroterpenoid isolated from the marine sponge <ital>Aka coralliphaga</ital> and has been shown to exhibit inhibitory activity against phosphatidylinositol-3-OH kinase. ChEBI CHEBI:66578
      A meroterpenoid isolated from the marine sponge Aka coralliphaga and has been shown to exhibit inhibitory activity against phosphatidylinositol-3-OH kinase. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66578

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

Density: 1.2±0.1 g/cm3
Boiling Point: 475.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 241.4±27.3 °C
Index of Refraction: 1.595
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.61
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33542.19
ACD/KOC (pH 5.5): 60303.97
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 23688.23
ACD/KOC (pH 7.4): 42588.00
Polar Surface Area: 71 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 304.6±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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-011  (Modified Grain method)
    Subcooled liquid VP: 1.4E-009 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):  0.01278
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16952 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.129E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -8.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7809
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0474  (months      )
   Biowin4 (Primary Survey Model) :   3.2341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4379
   Biowin6 (MITI Non-Linear Model):   0.1502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6041
 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):  1.87E-007 Pa (1.4E-009 mm Hg)
  Log Koa (Koawin est  ): 15.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.1 
       Octanol/air (Koa) model:  1.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.8886 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.168E+005
      Log Koc:  5.912 

 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 = 4.411 (BCF = 2.578e+004)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+007  hours   (4.833E+005 days)
    Half-Life from Model Lake : 1.265E+008  hours   (5.272E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0101          1.11         1000       
   Water     1.46            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.74e+003 hr




                    

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