ChemSpider 2D Image | 1-Hydroxy-10-methoxy-8-methyl-6-oxo-6H-dibenzo[c,h]chromen-12-yl 6-deoxy-alpha-L-mannopyranoside | C25H24O9

1-Hydroxy-10-methoxy-8-methyl-6-oxo-6H-dibenzo[c,h]chromen-12-yl 6-deoxy-α-L-mannopyranoside

  • Molecular FormulaC25H24O9
  • Average mass468.453 Da
  • Monoisotopic mass468.142029 Da
  • ChemSpider ID116228
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1-Hydroxy-10-methoxy-8-methyl-6-oxo-6H-dibenzo[c,h]chromen-12-yl 6-deoxy-α-L-mannopyranoside [ACD/IUPAC Name]
1-Hydroxy-10-methoxy-8-methyl-6-oxo-6H-dibenzo[c,h]chromen-12-yl-6-desoxy-α-L-mannopyranosid [German] [ACD/IUPAC Name]
6-Désoxy-α-L-mannopyranoside de 1-hydroxy-10-méthoxy-8-méthyl-6-oxo-6H-dibenzo[c,h]chromén-12-yle [French] [ACD/IUPAC Name]
6H-Benzo[d]naphtho[1,2-b]pyran-6-one, 12-[(6-deoxy-α-L-mannopyranosyl)oxy]-1-hydroxy-10-methoxy-8-methyl- [ACD/Index Name]
132417-96-0 [RN]
6H-Benzo(d)naphtho(1,2-b)pyran-6-one, 12-((6-deoxy-α-L-mannopyranosyl)oxy)-1-hydroxy-10-methoxy-8-methyl-
BE 12406A
BE-12406A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 785.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.9±3.0 kJ/mol
Flash Point: 272.2±26.4 °C
Index of Refraction: 1.694
Molar Refractivity: 120.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.08
ACD/KOC (pH 5.5): 1280.57
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 137.91
ACD/KOC (pH 7.4): 1146.25
Polar Surface Area: 135 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 72.1±3.0 dyne/cm
Molar Volume: 314.9±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-022  (Modified Grain method)
    Subcooled liquid VP: 7.52E-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):  30.44
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  967.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.545E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -21.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2618
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9048  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7556
   Biowin6 (MITI Non-Linear Model):   0.1097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6795
 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):  1E-016 Pa (7.52E-019 mm Hg)
  Log Koa (Koawin est  ): 22.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E+010 
       Octanol/air (Koa) model:  5.75E+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 = 272.7044 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.240 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    :  219.8
      Log Koc:  2.342 

 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 = 0.240 (BCF = 1.739)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.325E+019  hours   (3.052E+018 days)
    Half-Life from Model Lake : 7.991E+020  hours   (3.33E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000623        0.941        1000       
   Water     37.8            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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