ChemSpider 2D Image | glaucarubinone | C25H34O10


  • Molecular FormulaC25H34O10
  • Average mass494.531 Da
  • Monoisotopic mass494.215210 Da
  • ChemSpider ID390388
  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1β,11β,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl (2S)-2-hydroxy-2-methylbutanoate [ACD/IUPAC Name]
(1β,11β,12α,15β)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl-(2S)-2-hydroxy-2-methylbutanoat [German] [ACD/IUPAC Name]
(2S)-2-Hydroxy-2-méthylbutanoate de (1β,11β,12α,15β)-1,11,12-trihydroxy-2,16-dioxo-11,20-époxypicras-3-én-15-yle [French] [ACD/IUPAC Name]
1259-86-5 [RN]
Butanoic acid, 2-hydroxy-2-methyl-, (1β,11β,12α,15β)-11,20-epoxy-1,11,12-trihydroxy-2,16-dioxopicras-3-en-15-yl ester, (2S)- [ACD/Index Name]
Butyric acid, 2-hydroxy-2-methyl-, 4-ester with 1,3ab,4,7,7aa,11,11a,11ba-octahydro-1a,2a,4b,11b-tetrahydroxy-3a,8,11ab-trimethyl-2H-1,11cb-(epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6abH)-dione
Butyric acid, 2-hydroxy-2-methyl-, 4-ester with 1,3aβ,4,7,7aα,11,11a,11bα-octahydro-1α,2α,4β,11β-tetrahydroxy-3α,8,11aβ-trimethyl-2H-1,11cβ-(epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6aβH)-dione

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

C08763 [DBID]
NCI60_000722 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 714.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.2 mmHg at 25°C
    Enthalpy of Vaporization: 119.3±6.0 kJ/mol
    Flash Point: 240.7±26.4 °C
    Index of Refraction: 1.612
    Molar Refractivity: 118.8±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -0.75
    ACD/LogD (pH 5.5): -0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 22.81
    ACD/LogD (pH 7.4): -0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 22.81
    Polar Surface Area: 160 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 67.8±5.0 dyne/cm
    Molar Volume: 342.0±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) =  -0.38
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  647.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  281.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.01E-019  (Modified Grain method)
        Subcooled liquid VP: 2.07E-016 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):  1647
           log Kow used: -0.38 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1106 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.09E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.189E-022 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.38  (KowWin est)
      Log Kaw used:  -11.351  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.971
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1017
       Biowin2 (Non-Linear Model)     :   0.0122
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8270  (months      )
       Biowin4 (Primary Survey Model) :   3.2053  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8370
       Biowin6 (MITI Non-Linear Model):   0.0734
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9106
     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):  2.76E-014 Pa (2.07E-016 mm Hg)
      Log Koa (Koawin est  ): 10.971
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.09E+008 
           Octanol/air (Koa) model:  0.023 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.648 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 146.8008 E-12 cm3/molecule-sec
          Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.874 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 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    :  11.34
          Log Koc:  1.055 
     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 = 0.500 (BCF = 3.162)
           log Kow used: -0.38 (estimated)
     Volatilization from Water:
        Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.195E+010  hours   (4.977E+008 days)
        Half-Life from Model Lake : 1.303E+011  hours   (5.43E+009 days)
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.0727          1.19         1000       
       Water     55.4            1.44e+003    1000       
       Soil      44.4            2.88e+003    1000       
       Sediment  0.108           1.3e+004     0          
         Persistence Time: 736 hr

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