ChemSpider 2D Image | (1R)-1-(1-Acetoxy-5,8-dioxo-5,8-dihydro-2-naphthalenyl)-3,4,6-tri-O-acetyl-1,5-anhydro-2-deoxy-D-arabino-hexitol | C24H24O11

(1R)-1-(1-Acetoxy-5,8-dioxo-5,8-dihydro-2-naphthalenyl)-3,4,6-tri-O-acetyl-1,5-anhydro-2-deoxy-D-arabino-hexitol

  • Molecular FormulaC24H24O11
  • Average mass488.441 Da
  • Monoisotopic mass488.131866 Da
  • ChemSpider ID9298906

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R)-1-(1-Acétoxy-5,8-dioxo-5,8-dihydro-2-naphtalényl)-3,4,6-tri-O-acétyl-1,5-anhydro-2-désoxy-D-arabino-hexitol [French] [ACD/IUPAC Name]
(1R)-1-(1-Acetoxy-5,8-dioxo-5,8-dihydro-2-naphthalenyl)-3,4,6-tri-O-acetyl-1,5-anhydro-2-deoxy-D-arabino-hexitol [ACD/IUPAC Name]
(1R)-1-(1-Acetoxy-5,8-dioxo-5,8-dihydro-2-naphthalinyl)-3,4,6-tri-O-acetyl-1,5-anhydro-2-desoxy-D-arabino-hexitol [German] [ACD/IUPAC Name]
D-arabino-Hexitol, 1-C-[1-(acetyloxy)-5,8-dihydro-5,8-dioxo-2-naphthalenyl]-1,5-anhydro-2-deoxy-, triacetate, (1R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 631.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 270.8±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 115.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.57
ACD/KOC (pH 5.5): 236.77
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.57
ACD/KOC (pH 7.4): 236.77
Polar Surface Area: 149 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 352.2±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-012  (Modified Grain method)
    Subcooled liquid VP: 5.48E-010 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):  77.21
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.948E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -19.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8780
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6270  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0047  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9981
   Biowin6 (MITI Non-Linear Model):   0.6647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1163
 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):  7.31E-008 Pa (5.48E-010 mm Hg)
  Log Koa (Koawin est  ): 20.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.1 
       Octanol/air (Koa) model:  1.4E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8329 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.628 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1010
      Log Koc:  3.004 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.065E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.973  days   
  Kb Half-Life at pH 7:      19.733  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.601 (BCF = 0.2505)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.817E+018  hours   (7.572E+016 days)
    Half-Life from Model Lake : 1.983E+019  hours   (8.261E+017 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       2.33e-011       5.09         1000       
   Water     37.7            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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