ChemSpider 2D Image | 6-Hydroxy-1-methyl-5,12-dioxo-5,12-dihydrobenzo[h]chromeno[5,4,3-cde]chromen-10-yl 6-deoxy-3-C-methyl-beta-D-galactopyranoside | C26H22O10

6-Hydroxy-1-methyl-5,12-dioxo-5,12-dihydrobenzo[h]chromeno[5,4,3-cde]chromen-10-yl 6-deoxy-3-C-methyl-β-D-galactopyranoside

  • Molecular FormulaC26H22O10
  • Average mass494.447 Da
  • Monoisotopic mass494.121307 Da
  • ChemSpider ID8204260
  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

6-Désoxy-3-C-méthyl-β-D-galactopyranoside de 6-hydroxy-1-méthyl-5,12-dioxo-5,12-dihydrobenzo[h]chroméno[5,4,3-cde]chromén-10-yle [French] [ACD/IUPAC Name]
6-Hydroxy-1-methyl-5,12-dioxo-5,12-dihydrobenzo[h]chromeno[5,4,3-cde]chromen-10-yl 6-deoxy-3-C-methyl-β-D-galactopyranoside [ACD/IUPAC Name]
6-Hydroxy-1-methyl-5,12-dioxo-5,12-dihydrobenzo[h]chromeno[5,4,3-cde]chromen-10-yl-6-desoxy-3-C-methyl-β-D-galactopyranosid [German] [ACD/IUPAC Name]
97068-31-0 [RN]
Benzo(h)(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,12-dione, 10-((6-deoxy-3-C-methyl-β-D-galactopyranosyl)oxy)-6-hydroxy-1-methyl-
Benzo[h][1]benzopyrano[5,4,3-cde][1]benzopyran-5,12-dione, 10-[(6-deoxy-3-C-methyl-β-D-galactopyranosyl)oxy]-6-hydroxy-1-methyl-
Benzo[h][1]benzopyrano[5,4,3-cde][1]benzopyran-5,12-dione, 10-[(6-deoxy-3-C-methyl-β-D-galactopyranosyl)oxy]-6-hydroxy-1-methyl- [ACD/Index Name]
elsamicin B

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

Density: 1.6±0.1 g/cm3
Boiling Point: 809.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.4±3.0 kJ/mol
Flash Point: 279.6±27.8 °C
Index of Refraction: 1.734
Molar Refractivity: 123.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 282.71
ACD/KOC (pH 5.5): 1939.28
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 45.05
ACD/KOC (pH 7.4): 309.00
Polar Surface Area: 152 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 82.8±3.0 dyne/cm
Molar Volume: 308.3±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) =  -0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  753.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-023  (Modified Grain method)
    Subcooled liquid VP: 4.28E-020 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):  4000
       log Kow used: -0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.391E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.83  (KowWin est)
  Log Kaw used:  -15.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4580
   Biowin2 (Non-Linear Model)     :   0.2531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6374  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8077  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5645
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2808
 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):  5.71E-018 Pa (4.28E-020 mm Hg)
  Log Koa (Koawin est  ): 14.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E+011 
       Octanol/air (Koa) model:  51.9 
   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 = 518.7036 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.847 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.390000 E-17 cm3/molecule-sec
      Half-Life =     0.074 Days (at 7E11 mol/cm3)
      Half-Life =      1.787 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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: -0.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.613E+013  hours   (3.172E+012 days)
    Half-Life from Model Lake : 8.306E+014  hours   (3.461E+013 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       0.0305          0.388        1000       
   Water     53.3            900          1000       
   Soil      46.5            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 598 hr


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