ChemSpider 2D Image | Frangulin B | C20H18O9

Frangulin B

  • Molecular FormulaC20H18O9
  • Average mass402.352 Da
  • Monoisotopic mass402.095093 Da
  • ChemSpider ID391087

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

14101-04-3 [RN]
3-(D-Apio-β-D-furanosyloxy)-1,8-dihydroxy-6-methyl-9,10-anthracenedione
3-{[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]oxy}-1,8-dihydroxy-6-methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
3-{[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]oxy}-1,8-dihydroxy-6-methyl-9,10-anthraquinone [ACD/IUPAC Name]
3-{[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]oxy}-1,8-dihydroxy-6-méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
3-{[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy}-1,8-dihydroxy-6-methyl-9,10-anthraquinone
3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy}-1,8-dihydroxy-6-methylanthracene-9,10-dione
6-O-(D-Apiofuranosyl)-1,6,8-trihydroxy-3-methylanthraquinone
9,10-Anthracenedione, 1,8-dihydroxy-3-methyl-6-[[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]oxy]- [ACD/Index Name]
Frangulin B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8CIK094KBU [DBID]
BRN 0059993 [DBID]
C10346 [DBID]
C10349 [DBID]
UNII:8CIK094KBU [DBID]
UNII-8CIK094KBU [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 774.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 118.3±3.0 kJ/mol
    Flash Point: 280.0±26.4 °C
    Index of Refraction: 1.727
    Molar Refractivity: 96.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 22.77
    ACD/KOC (pH 5.5): 294.35
    ACD/LogD (pH 7.4): 0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.24
    Polar Surface Area: 154 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 94.0±3.0 dyne/cm
    Molar Volume: 243.0±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-019  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  16.67
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -19.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7740
   Biowin2 (Non-Linear Model)     :   0.1318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6340
   Biowin6 (MITI Non-Linear Model):   0.1640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7028
 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):  5.68E-014 Pa (4.26E-016 mm Hg)
  Log Koa (Koawin est  ): 21.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E+007 
       Octanol/air (Koa) model:  2.32E+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 = 227.6731 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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 = -0.640 (BCF = 0.2293)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.432E+018  hours   (1.847E+017 days)
    Half-Life from Model Lake : 4.835E+019  hours   (2.014E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       1.04e-005       1.13         1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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