ChemSpider 2D Image | Methyl 5-O-benzyl-2,3-O-isopropylidene-beta-D-ribofuranoside | C16H22O5

Methyl 5-O-benzyl-2,3-O-isopropylidene-β-D-ribofuranoside

  • Molecular FormulaC16H22O5
  • Average mass294.343 Da
  • Monoisotopic mass294.146729 Da
  • ChemSpider ID10378410
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

33019-63-5 [RN]
5-O-Benzyl-2,3-O-isopropylidène-β-D-ribofuranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 5-O-benzyl-2,3-O-isopropylidene-β-D-ribofuranoside [ACD/IUPAC Name]
Methyl-5-O-benzyl-2,3-O-isopropyliden-β-D-ribofuranosid [German] [ACD/IUPAC Name]
β-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-5-O-(phenylmethyl)- [ACD/Index Name]
b-D-Ribofuranoside, methyl2,3-O-(1-methylethylidene)-5-O-(phenylmethyl)-
Methyl 2,3-O-Isopropylidene-5-O-benzyl-b-D-ribofuranoside
Methyl 2,3-O-Isopropylidene-5-O-benzyl-β-D-ribofuranoside
Methyl 2,3-O-isopropylidene-5-O-benzyl-β-D-ribofuranoside
Methyl 5-O-benzyl-2,3-O-(1-methylethylidene)-β-D-ribofuranoside
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 385.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 155.5±27.8 °C
    Index of Refraction: 1.532
    Molar Refractivity: 77.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 91.00
    ACD/KOC (pH 5.5): 878.83
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.00
    ACD/KOC (pH 7.4): 878.83
    Polar Surface Area: 46 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 41.5±5.0 dyne/cm
    Molar Volume: 250.3±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) =  1.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  360.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  119.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.46E-006  (Modified Grain method)
        Subcooled liquid VP: 7.34E-005 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):  816.2
           log Kow used: 1.42 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1503.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.98E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.014E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.42  (KowWin est)
      Log Kaw used:  -10.691  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.111
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -1.1852
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3152  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2258  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0028
       Biowin6 (MITI Non-Linear Model):   0.0035
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1056
     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):  0.00979 Pa (7.34E-005 mm Hg)
      Log Koa (Koawin est  ): 12.111
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000307 
           Octanol/air (Koa) model:  0.317 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.011 
           Mackay model           :  0.0239 
           Octanol/air (Koa) model:  0.962 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  51.0463 E-12 cm3/molecule-sec
          Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.514 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0174 (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]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.391 (BCF = 2.461)
           log Kow used: 1.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.017E+009  hours   (8.404E+007 days)
        Half-Life from Model Lake :   2.2E+010  hours   (9.168E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.95  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.86  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       5.92e-006       5.03         1000       
       Water     34.4            900          1000       
       Soil      65.5            1.8e+003     1000       
       Sediment  0.0834          8.1e+003     0          
         Persistence Time: 1.16e+003 hr
    
    
    
    
                        

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