ChemSpider 2D Image | 1,2,3-Triacetyl-5-deoxy-D-ribose | C11H16O7


  • Molecular FormulaC11H16O7
  • Average mass260.241 Da
  • Monoisotopic mass260.089600 Da
  • ChemSpider ID9995984
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,2,3-Tri-O-acetyl-5-deoxy-β-D-ribofuranose [ACD/IUPAC Name]
1,2,3-Tri-O-acetyl-5-desoxy-β-D-ribofuranose [German] [ACD/IUPAC Name]
1,2,3-Tri-O-acétyl-5-désoxy-β-D-ribofuranose [French] [ACD/IUPAC Name]
62211-93-2 [RN]
β-D-Ribofuranose, 5-deoxy-, triacetate [ACD/Index Name]
(2R,3R,4R,5S)-4,5-bis(acetyloxy)-2-methyloxolan-3-yl acetate
(3R,4R,5R)-5-Methyltetrahydrofuran-2,3,4-triyl triacetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 315.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 135.6±27.9 °C
Index of Refraction: 1.465
Molar Refractivity: 58.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 65.39
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 65.39
Polar Surface Area: 88 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 210.3±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00271  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.353e+004
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8504e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-012  atm-m3/mole
   Group Method:   1.77E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.768E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -10.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7988
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0360  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0220
   Biowin6 (MITI Non-Linear Model):   0.8586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9339
 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):  0.361 Pa (0.00271 mm Hg)
  Log Koa (Koawin est  ): 9.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-006 
       Octanol/air (Koa) model:  0.00229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0003 
       Mackay model           :  0.000664 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5256 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.41
      Log Koc:  1.159 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.500E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.348  days   
  Kb Half-Life at pH 7:      53.480  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.255E+008  hours   (2.606E+007 days)
    Half-Life from Model Lake : 6.824E+009  hours   (2.843E+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       3.55e-005       8.41         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr


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