ChemSpider 2D Image | 5,6-Di-O-acetoacetyl-D-erythro-hex-1-enofuranos-3-ulose | C14H16O10

5,6-Di-O-acetoacetyl-D-erythro-hex-1-enofuranos-3-ulose

  • Molecular FormulaC14H16O10
  • Average mass344.271 Da
  • Monoisotopic mass344.074341 Da
  • ChemSpider ID8792760

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

5,6-Di-O-acetoacetyl-D-erythro-hex-1-enofuranos-3-ulose [ACD/IUPAC Name]
5,6-Di-O-acetoacetyl-D-erythro-hex-1-enofuranos-3-ulose [German] [ACD/IUPAC Name]
5,6-Di-O-acetoacetyl-D-érythro-hex-1-énofuranos-3-ulose [French] [ACD/IUPAC Name]
D-erythro-Hex-1-enofuranos-3-ulose, 5,6-bis-O-(1,3-dioxobutyl)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 501.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.7±6.0 kJ/mol
Flash Point: 183.1±23.6 °C
Index of Refraction: 1.551
Molar Refractivity: 72.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -2.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 69.0±3.0 dyne/cm
Molar Volume: 228.4±3.0 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) =  -1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-012  (Modified Grain method)
    Subcooled liquid VP: 9.46E-011 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):  2.494e+005
       log Kow used: -1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6509.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.943E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.84  (KowWin est)
  Log Kaw used:  -15.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9226
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9626  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9914  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1632
   Biowin6 (MITI Non-Linear Model):   0.9516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1952
 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):  1.26E-008 Pa (9.46E-011 mm Hg)
  Log Koa (Koawin est  ): 13.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  238 
       Octanol/air (Koa) model:  9.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.3331 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 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): 1 (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 :  1.578E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.082  days   
  Kb Half-Life at pH 7:      50.821  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+014  hours   (4.883E+012 days)
    Half-Life from Model Lake : 1.278E+015  hours   (5.327E+013 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       2.64e-006       1.59         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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