ChemSpider 2D Image | 1,2,3,4-Tetra-O-acetylhexopyranose | C14H20O10

1,2,3,4-Tetra-O-acetylhexopyranose

  • Molecular FormulaC14H20O10
  • Average mass348.303 Da
  • Monoisotopic mass348.105652 Da
  • ChemSpider ID310251

More details:

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

1,2,3,4-Tetra-O-acetylhexopyranose [ACD/IUPAC Name]
1,2,3,4-Tetra-O-acetylhexopyranose [German] [ACD/IUPAC Name]
1,2,3,4-Tétra-O-acétylhexopyranose [French] [ACD/IUPAC Name]
13100-46-4 [RN]
236-018-2 [EINECS]
Hexopyranose, 1,2,3,4-tetraacetate [ACD/Index Name]
4,5,6-TRIS(ACETYLOXY)-2-(HYDROXYMETHYL)OXAN-3-YL ACETATE
b-D-Glucopyranose,1,2,3,4-tetraacetate

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

NSC409250 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 418.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.6±6.0 kJ/mol
Flash Point: 145.6±22.2 °C
Index of Refraction: 1.492
Molar Refractivity: 75.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 40.01
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 40.01
Polar Surface Area: 135 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 260.1±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) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.55E-007 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):  1.207e+005
       log Kow used: -0.90 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-019  atm-m3/mole
   Group Method:   1.77E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.379E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -17.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0898
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1416  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3808  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3267
   Biowin6 (MITI Non-Linear Model):   0.9531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3040
 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):  2.07E-005 Pa (1.55E-007 mm Hg)
  Log Koa (Koawin est  ): 16.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  4.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.84 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6106 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.15
      Log Koc:  1.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.679E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.778  days   
  Kb Half-Life at pH 7:      47.783  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.244E+015  hours   (2.602E+014 days)
    Half-Life from Model Lake : 6.812E+016  hours   (2.838E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.76e-011       4.31         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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