ChemSpider 2D Image | 2,3,5-Tri-O-acetyl-1,4-anhydro-1-(2,5-dioxo-3-hexanylidene)-D-ribitol | C17H22O9

2,3,5-Tri-O-acetyl-1,4-anhydro-1-(2,5-dioxo-3-hexanylidene)-D-ribitol

  • Molecular FormulaC17H22O9
  • Average mass370.351 Da
  • Monoisotopic mass370.126373 Da
  • ChemSpider ID10160957

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2,3,5-Tri-O-acetyl-1,4-anhydro-1-(2,5-dioxo-3-hexanyliden)-D-ribitol [German] [ACD/IUPAC Name]
2,3,5-Tri-O-acetyl-1,4-anhydro-1-(2,5-dioxo-3-hexanylidene)-D-ribitol [ACD/IUPAC Name]
2,3,5-Tri-O-acétyl-1,4-anhydro-1-(2,5-dioxo-3-hexanylidène)-D-ribitol [French] [ACD/IUPAC Name]
D-ribo-Oct-3-en-2-ulose, 4,7-anhydro-1,3-dideoxy-3-(2-oxopropyl)-, 5,6,8-triacetate, (3E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 485.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 212.2±28.8 °C
Index of Refraction: 1.495
Molar Refractivity: 85.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 58.40
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.06
ACD/KOC (pH 7.4): 58.40
Polar Surface Area: 122 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 293.9±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) =  -1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-007  (Modified Grain method)
    Subcooled liquid VP: 3.17E-006 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):  4.364e+004
       log Kow used: -1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.127E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.14  (KowWin est)
  Log Kaw used:  -14.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7601
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7477  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9461  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0167
   Biowin6 (MITI Non-Linear Model):   0.7858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0831
 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):  0.000423 Pa (3.17E-006 mm Hg)
  Log Koa (Koawin est  ): 13.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0071 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.362 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.4764 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    99.815628 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.533 Min
   Fraction sorbed to airborne particulates (phi): 0.283 (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 :  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: -1.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.676E+013  hours   (1.115E+012 days)
    Half-Life from Model Lake :  2.92E+014  hours   (1.217E+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       7.63e-010       0.238        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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