ChemSpider 2D Image | 1,4-Dioxo-1,4-dihydro-2-naphthalenyl 2,3,4-tri-O-acetyl-alpha-L-arabinopyranoside | C21H20O10

1,4-Dioxo-1,4-dihydro-2-naphthalenyl 2,3,4-tri-O-acetyl-α-L-arabinopyranoside

  • Molecular FormulaC21H20O10
  • Average mass432.378 Da
  • Monoisotopic mass432.105652 Da
  • ChemSpider ID17460870

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,4-Dioxo-1,4-dihydro-2-naphthalenyl 2,3,4-tri-O-acetyl-α-L-arabinopyranoside [ACD/IUPAC Name]
1,4-Dioxo-1,4-dihydro-2-naphthalinyl-2,3,4-tri-O-acetyl-α-L-arabinopyranosid [German] [ACD/IUPAC Name]
1,4-Naphthalenedione, 2-[(2,3,4-tri-O-acetyl-α-L-arabinopyranosyl)oxy]- [ACD/Index Name]
2,3,4-Tri-O-acétyl-α-L-arabinopyranoside de 1,4-dioxo-1,4-dihydro-2-naphtalényle [French] [ACD/IUPAC Name]
(2S,3R,4S,5S)-2-((1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(1,4-dioxonaphthalen-2-yl)oxyoxan-3-yl] acetate
105380-76-5 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 551.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 239.7±30.2 °C
    Index of Refraction: 1.570
    Molar Refractivity: 101.0±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.67
    ACD/KOC (pH 5.5): 412.84
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.67
    ACD/KOC (pH 7.4): 412.84
    Polar Surface Area: 132 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 57.4±5.0 dyne/cm
    Molar Volume: 307.8±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.04E-008 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):  914.2
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1115.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.970E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -17.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3832
   Biowin2 (Non-Linear Model)     :   0.7929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8469  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8052
   Biowin6 (MITI Non-Linear Model):   0.2932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6028
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 17.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  1.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5439 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.881 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (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]:
  Total Kb for pH > 8 at 25 deg C :  2.725E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.442  days   
  Kb Half-Life at pH 7:     294.416  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.154E+015  hours   (3.814E+014 days)
    Half-Life from Model Lake : 9.986E+016  hours   (4.161E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.16e-010       4.87         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 994 hr

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