ChemSpider 2D Image | (1S,3R)-3,5,12-Trihydroxy-3-(hydroxymethyl)-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,6-dideoxy-beta-L-lyxo-hexopyranoside | C25H26O10

(1S,3R)-3,5,12-Trihydroxy-3-(hydroxymethyl)-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,6-dideoxy-β-L-lyxo-hexopyranoside

  • Molecular FormulaC25H26O10
  • Average mass486.468 Da
  • Monoisotopic mass486.152588 Da
  • ChemSpider ID113253
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,3R)-3,5,12-Trihydroxy-3-(hydroxymethyl)-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,6-dideoxy-β-L-lyxo-hexopyranoside [ACD/IUPAC Name]
(1S,3R)-3,5,12-Trihydroxy-3-(hydroxymethyl)-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl-2,6-didesoxy-β-L-lyxo-hexopyranosid [German] [ACD/IUPAC Name]
2,6-Didésoxy-β-L-lyxo-hexopyranoside de (1S,3R)-3,5,12-trihydroxy-3-(hydroxyméthyl)-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tétracényle [French] [ACD/IUPAC Name]
5,12-Naphthacenedione, 7-[(2,6-dideoxy-β-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,9,11-trihydroxy-9-(hydroxymethyl)-, (7S,9R)- [ACD/Index Name]
(7S,9R)-7-{[(2S,4S,5S,6S)-4,5-DIHYDROXY-6-METHYLOXAN-2-YL]OXY}-6,9,11-TRIHYDROXY-9-(HYDROXYMETHYL)-5,7,8,9,10,12-HEXAHYDROTETRACENE-5,12-DIONE
(7S,9R)-7-{[(2S,4S,5S,6S)-4,5-DIHYDROXY-6-METHYLOXAN-2-YL]OXY}-6,9,11-TRIHYDROXY-9-(HYDROXYMETHYL)-8,10-DIHYDRO-7H-TETRACENE-5,12-DIONE
100648-98-4 [RN]
4-O-(2',6'-Dideoxyhexopyranosyl)-1,2,3,4-tetrahydro-2,4,5,12-tetrahydroxy-2-hydroxymethyl-6,11-naphthacenedione
5,12-Naphthacenedione, 7-((2,6-dideoxy-α-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-9-(hydroxymethyl)-, (7S-cis)-
Dhtthn

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

Density: 1.6±0.1 g/cm3
Boiling Point: 736.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.8±3.0 kJ/mol
Flash Point: 252.4±26.4 °C
Index of Refraction: 1.731
Molar Refractivity: 118.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.31
ACD/KOC (pH 5.5): 320.66
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 14.34
ACD/KOC (pH 7.4): 206.06
Polar Surface Area: 174 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 101.0±5.0 dyne/cm
Molar Volume: 296.0±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-023  (Modified Grain method)
    Subcooled liquid VP: 2.11E-019 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):  20.54
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.78e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.973E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -21.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4134
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2892
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8429
 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):  2.81E-017 Pa (2.11E-019 mm Hg)
  Log Koa (Koawin est  ): 22.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+011 
       Octanol/air (Koa) model:  8.07E+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 = 108.2577 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 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    :  23.18
      Log Koc:  1.365 

 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 = -1.199 (BCF = 0.06321)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.906E+019  hours   (3.711E+018 days)
    Half-Life from Model Lake : 9.716E+020  hours   (4.048E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00191         2.37         1000       
   Water     36.7            900          1000       
   Soil      63.2            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement