ChemSpider 2D Image | BF 4 | C30H32O6

BF 4

  • Molecular FormulaC30H32O6
  • Average mass488.572 Da
  • Monoisotopic mass488.219879 Da
  • ChemSpider ID4474656

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,12S)-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,12S)-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,12S)-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,12S)- [ACD/Index Name]
BF 4
(2S,12S)-5-hydroxy-9-methoxy-6,8,10,10-tetramethyl-2-phenyl-12-(propan-2-yl)-2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione
Baeckea frutescens 4
BF-4
  • 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>S</stereo>-enantiomer). It is isolated from the lea ves of <ital>Baeckea frutescens</ital> and exhibits cytotoxicity against leukemia cells. ChEBI CHEBI:65488
      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,S-enantiomer). It is isolated from the lea; ves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65488
      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, methox y, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. ChEBI CHEBI:65488

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

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:
       Phenols
       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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