ChemSpider 2D Image | Methyl 2,3,5-tri-O-acetyl-D-ribofuranoside | C12H18O8

Methyl 2,3,5-tri-O-acetyl-D-ribofuranoside

  • Molecular FormulaC12H18O8
  • Average mass290.267 Da
  • Monoisotopic mass290.100159 Da
  • ChemSpider ID9406632
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

2,3,5-Tri-O-acétyl-D-ribofuranoside de méthyle [French] [ACD/IUPAC Name]
52554-28-6 [RN]
D-Ribofuranoside, methyl, triacetate [ACD/Index Name]
Methyl 2,3,5-tri-O-acetyl-D-ribofuranoside [ACD/IUPAC Name]
Methyl-2,3,5-tri-O-acetyl-D-ribofuranosid [German] [ACD/IUPAC Name]
[(2R,3R,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
[52554-28-6]
Methyl 2,3,5-tri-O-acetyl-D-ribofuranoside?
Methyl2,3,5-tri-O-acetyl-D-ribofuranoside
METHYL-2,3,5-TRI-O-ACETYL-D-RIBOFURANOSIDE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 355.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 154.6±27.9 °C
Index of Refraction: 1.467
Molar Refractivity: 64.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 51.27
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 51.27
Polar Surface Area: 97 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 232.7±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000582  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.784e+004
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0263e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-014  atm-m3/mole
   Group Method:   2.81E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.874E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -11.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4372
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9610  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0963  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9836
   Biowin6 (MITI Non-Linear Model):   0.7789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7026
 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):  0.0776 Pa (0.000582 mm Hg)
  Log Koa (Koawin est  ): 10.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-005 
       Octanol/air (Koa) model:  0.0209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00139 
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  0.626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8529 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00224 (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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.126E+010  hours   (4.691E+008 days)
    Half-Life from Model Lake : 1.228E+011  hours   (5.118E+009 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       2.09e-006       9.93         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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