ChemSpider 2D Image | MFCD00063839 | C12H16O7

MFCD00063839

  • Molecular FormulaC12H16O7
  • Average mass272.251 Da
  • Monoisotopic mass272.089600 Da
  • ChemSpider ID599777

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(2R,3S,4R)-3,4-bis(acetyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl acetate
1,2-Dideoxy-3,4,6-tri-O-acetyl-D-arabino-1-hexenopyranose
1,5-Anhydro-2-deoxy-arabino-hex-1-enitol 3,4,6-triacetate
220-709-0 [EINECS]
2873-29-2 [RN]
3,4,6-Tri-O-acetyl-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol [ACD/IUPAC Name]
3,4,6-Tri-O-acetyl-1,5-anhydro-2-desoxy-D-arabino-hex-1-enitol [German] [ACD/IUPAC Name]
3,4,6-Tri-O-acétyl-1,5-anhydro-2-désoxy-D-arabino-hex-1-énitol [French] [ACD/IUPAC Name]
3,4,6-Tri-O-acetyl-D-glucal
3685-88-9 [RN]
More...

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

T44407_ALDRICH [DBID]
ZINC00057063 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 343.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 149.2±27.9 °C
Index of Refraction: 1.484
Molar Refractivity: 62.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.61
ACD/KOC (pH 5.5): 48.97
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.61
ACD/KOC (pH 7.4): 48.97
Polar Surface Area: 88 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 219.3±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000851  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.442e+004
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74206 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 :   9.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.114E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -8.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7931
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0095  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1321  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0352
   Biowin6 (MITI Non-Linear Model):   0.8863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8530
 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):  0.113 Pa (0.000851 mm Hg)
  Log Koa (Koawin est  ): 8.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E-005 
       Octanol/air (Koa) model:  8.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000954 
       Mackay model           :  0.00211 
       Octanol/air (Koa) model:  0.00652 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7022 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 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): 0.00153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.64
      Log Koc:  1.472 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.449E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.033  days   
  Kb Half-Life at pH 7:     180.328  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.026E+007  hours   (4.273E+005 days)
    Half-Life from Model Lake : 1.119E+008  hours   (4.662E+006 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       0.00218         1.66         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 580 hr

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