ChemSpider 2D Image | (6S)-3,6-Anhydro-1-deoxy-6-(1-hydroxy-10,12-dimethoxy-8-methyl-6-oxo-6H-dibenzo[c,h]chromen-4-yl)-D-galactitol | C26H26O9

(6S)-3,6-Anhydro-1-deoxy-6-(1-hydroxy-10,12-dimethoxy-8-methyl-6-oxo-6H-dibenzo[c,h]chromen-4-yl)-D-galactitol

  • Molecular FormulaC26H26O9
  • Average mass482.479 Da
  • Monoisotopic mass482.157684 Da
  • ChemSpider ID9929681
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(6S)-3,6-Anhydro-1-deoxy-6-(1-hydroxy-10,12-dimethoxy-8-methyl-6-oxo-6H-dibenzo[c,h]chromen-4-yl)-D-galactitol [ACD/IUPAC Name]
(6S)-3,6-Anhydro-1-desoxy-6-(1-hydroxy-10,12-dimethoxy-8-methyl-6-oxo-6H-dibenzo[c,h]chromen-4-yl)-D-galactitol [German] [ACD/IUPAC Name]
(6S)-3,6-Anhydro-1-désoxy-6-(1-hydroxy-10,12-diméthoxy-8-méthyl-6-oxo-6H-dibenzo[c,h]chromén-4-yl)-D-galactitol [French] [ACD/IUPAC Name]
D-Galactitol, 3,6-anhydro-1-deoxy-6-C-(1-hydroxy-10,12-dimethoxy-8-methyl-6-oxo-6H-benzo[d]naphtho[1,2-b]pyran-4-yl)-, (6S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 808.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.2±3.0 kJ/mol
Flash Point: 277.2±27.8 °C
Index of Refraction: 1.681
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 214.48
ACD/KOC (pH 5.5): 1622.95
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 201.16
ACD/KOC (pH 7.4): 1522.21
Polar Surface Area: 135 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 68.7±3.0 dyne/cm
Molar Volume: 332.0±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-022  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  9.016
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1655.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -21.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2552
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6207
   Biowin6 (MITI Non-Linear Model):   0.1018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4837
 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):  5.75E-017 Pa (4.31E-019 mm Hg)
  Log Koa (Koawin est  ): 22.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E+010 
       Octanol/air (Koa) model:  1.73E+010 
   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 = 261.7016 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.427 Min
   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    :  388.7
      Log Koc:  2.590 

 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 = -0.014 (BCF = 0.9687)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.733E+019  hours   (2.806E+018 days)
    Half-Life from Model Lake : 7.345E+020  hours   (3.061E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00104         0.981        1000       
   Water     28.2            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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