ChemSpider 2D Image | 1,3,5-TRI-O-BENZOYL-A-L-RIBOFURANOSE | C26H22O8

1,3,5-TRI-O-BENZOYL-A-L-RIBOFURANOSE

  • Molecular FormulaC26H22O8
  • Average mass462.448 Da
  • Monoisotopic mass462.131470 Da
  • ChemSpider ID9224010

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3S,4R,5S)-5-[(Benzoyloxy)methyl]-3-hydroxytetrahydrofuran-2,4-diyl dibenzoate
[(2S,3R,4S,5S)-3,5-bis(benzoyloxy)-4-hydroxyoxolan-2-yl]methyl benzoate
1,3,5-TRI-O-BENZOYL-A-L-RIBOFURANOSE
1,3,5-Tri-O-benzoyl-α-L-ribofuranose [ACD/IUPAC Name]
1,3,5-Tri-O-benzoyl-α-L-ribofuranose [German] [ACD/IUPAC Name]
1,3,5-Tri-O-benzoyl-α-L-ribofuranose [French] [ACD/IUPAC Name]
1,3,5-Tris-O-(phenylcarbonyl)-α-L-ribofuranose
171866-30-1 [RN]
α-L-Ribofuranose, 1,3,5-tribenzoate [ACD/Index Name]
(2S,3S,4R,5S)-5-((BENZOYLOXY)METHYL)-3-HYDROXYTETRAHYDROFURAN-2,4-DIYL DIBENZOATE
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 629.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 213.0±25.0 °C
    Index of Refraction: 1.633
    Molar Refractivity: 119.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.12
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2760.98
    ACD/KOC (pH 5.5): 10109.00
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2760.95
    ACD/KOC (pH 7.4): 10108.89
    Polar Surface Area: 108 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 63.6±5.0 dyne/cm
    Molar Volume: 335.8±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-014  (Modified Grain method)
    Subcooled liquid VP: 3.07E-012 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):  21.68
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-019  atm-m3/mole
   Group Method:   7.56E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.399E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -16.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2456
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8152  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0018  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7526
   Biowin6 (MITI Non-Linear Model):   0.2941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6340
 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):  4.09E-010 Pa (3.07E-012 mm Hg)
  Log Koa (Koawin est  ): 19.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E+003 
       Octanol/air (Koa) model:  6.4E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1068 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.02E+004
      Log Koc:  4.008 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.478E-001  L/mol-sec
  Kb Half-Life at pH 8:      17.913  days   
  Kb Half-Life at pH 7:     179.129  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.345 (BCF = 22.14)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.935E+015  hours   (1.223E+014 days)
    Half-Life from Model Lake : 3.202E+016  hours   (1.334E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       3.27e-006       6.1          1000       
   Water     17.9            360          1000       
   Soil      81.9            720          1000       
   Sediment  0.163           3.24e+003    0          
     Persistence Time: 762 hr

    Click to predict properties on the Chemicalize site


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