ChemSpider 2D Image | 3,4-Di-O-acetyl-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol | C10H14O6

3,4-Di-O-acetyl-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol

  • Molecular FormulaC10H14O6
  • Average mass230.215 Da
  • Monoisotopic mass230.079041 Da
  • ChemSpider ID9239389

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3S,4R)-3-(acetyloxy)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl acetate
3,4-Di-O-acetyl-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol [ACD/IUPAC Name]
3,4-Di-O-acetyl-1,5-anhydro-2-desoxy-D-arabino-hex-1-enitol [German] [ACD/IUPAC Name]
3,4-Di-O-acétyl-1,5-anhydro-2-désoxy-D-arabino-hex-1-énitol [French] [ACD/IUPAC Name]
82295-98-5 [RN]
D-arabino-Hex-1-enitol, 1,5-anhydro-2-deoxy-, 3,4-diacetate [ACD/Index Name]
[82295-98-5] [RN]
147202-56-0 [RN]
3,4-DI-O-ACETYL-D-GLUCAL
MFCD22989007 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 334.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±6.0 kJ/mol
    Flash Point: 127.0±21.4 °C
    Index of Refraction: 1.499
    Molar Refractivity: 53.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.58
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.10
    ACD/LogD (pH 7.4): -0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.10
    Polar Surface Area: 82 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 45.8±5.0 dyne/cm
    Molar Volume: 181.0±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.084e+005
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.191E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7977
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1221  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0932  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9773
   Biowin6 (MITI Non-Linear Model):   0.8589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8935
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0105 Pa (7.84E-005 mm Hg)
  Log Koa (Koawin est  ): 10.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.00369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0224 
       Octanol/air (Koa) model:  0.228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.9828 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0164 (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 :  1.816E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.162  days   
  Kb Half-Life at pH 7:       1.209  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.127E+008  hours   (2.553E+007 days)
    Half-Life from Model Lake : 6.684E+009  hours   (2.785E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       3.44e-005       1.63         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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