ChemSpider 2D Image | BF 5 | C30H32O6

BF 5

  • Molecular FormulaC30H32O6
  • Average mass488.572 Da
  • Monoisotopic mass488.219879 Da
  • ChemSpider ID4474667
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,12R)-5-Hydroxy-12-isopropyl-9-methoxy-6,8,10,10-tetramethyl-2-phenyl-2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthen-4,11-dion [German] [ACD/IUPAC Name]
(2S,12R)-5-Hydroxy-12-isopropyl-9-methoxy-6,8,10,10-tetramethyl-2-phenyl-2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione [ACD/IUPAC Name]
(2S,12R)-5-Hydroxy-12-isopropyl-9-méthoxy-6,8,10,10-tétraméthyl-2-phényl-2,3,10,12-tétrahydro-4H,11H-pyrano[2,3-a]xanthène-4,11-dione [French] [ACD/IUPAC Name]
4H,11H-Pyrano[2,3-a]xanthene-4,11-dione, 2,3,10,12-tetrahydro-5-hydroxy-9-methoxy-6,8,10,10-tetramethyl-12-(1-methylethyl)-2-phenyl-, (2S,12R)- [ACD/Index Name]
BF 5
Baeckea frutescens 5
  • Miscellaneous
    • Chemical Class:

      An organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4<element>H</element>,11<element>H</element>-pyrano[2,3-<ital>a</ital>]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the <stereo>S</stereo>,<stereo>R</stereo>-enantiomer). It is isolated from the leav es of <ital>Baeckea frutescens</ital> and exhibits cytotoxicity against leukemia cells. ChEBI CHEBI:65489
      An organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions ; 6, 8, 10, and 10, and by hydroxy, isopropyl, meth oxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,R-enantiomer). It is isolated from the leav; es of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. ChEBI

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

Density: 1.3±0.1 g/cm3
Boiling Point: 663.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 217.5±25.0 °C
Index of Refraction: 1.623
Molar Refractivity: 134.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 54340.74
ACD/KOC (pH 5.5): 85030.08
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 28727.18
ACD/KOC (pH 7.4): 44951.07
Polar Surface Area: 82 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 381.5±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-015  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  0.003842
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.346E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6144
   Biowin2 (Non-Linear Model)     :   0.1639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6662  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9970  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0524
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5447
 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):  2.65E-010 Pa (1.99E-012 mm Hg)
  Log Koa (Koawin est  ): 18.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+004 
       Octanol/air (Koa) model:  4.62E+005 
   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 = 663.9235 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.599 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   855.562500 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.929 Min
   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    :  4.137E+004
      Log Koc:  4.617 

 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 = 3.801 (BCF = 6321)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+010  hours   (4.772E+008 days)
    Half-Life from Model Lake : 1.249E+011  hours   (5.206E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.000138        0.0297       1000       
   Water     0.864           4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  58.9            3.89e+004    0          
     Persistence Time: 1.03e+004 hr


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