ChemSpider 2D Image | Ethyl (2xi)-3,5,6-tri-O-benzyl-beta-D-ribo-hexofuranoside | C29H34O6

Ethyl (2ξ)-3,5,6-tri-O-benzyl-β-D-ribo-hexofuranoside

  • Molecular FormulaC29H34O6
  • Average mass478.577 Da
  • Monoisotopic mass478.235535 Da
  • ChemSpider ID5145986

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(2ξ)-3,5,6-Tri-O-benzyl-β-D-ribo-hexofuranoside d'éthyle [French] [ACD/IUPAC Name]
Ethyl (2ξ)-3,5,6-tri-O-benzyl-β-D-ribo-hexofuranoside [ACD/IUPAC Name]
Ethyl-(2ξ)-3,5,6-tri-O-benzyl-β-D-ribo-hexofuranosid [German] [ACD/IUPAC Name]
β-D-ribo-Hexofuranoside, ethyl 3,5,6-tris-O-(phenylmethyl)-, (2ξ)- [ACD/Index Name]

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

Prestwick0_001019 [DBID]
Prestwick1_001019 [DBID]
SPBio_003048 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 618.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 328.1±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 135.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5858.29
ACD/KOC (pH 5.5): 17320.57
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5858.28
ACD/KOC (pH 7.4): 17320.53
Polar Surface Area: 66 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 400.3±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-015  (Modified Grain method)
    BP  (exp database):  275 @ 1.2 mm Hg deg C
    Subcooled liquid VP: 1.1E-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):  0.1908
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-019  atm-m3/mole
   Group Method:   1.69E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -16.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6741
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4886
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1520
 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):  1.47E-010 Pa (1.1E-012 mm Hg)
  Log Koa (Koawin est  ): 21.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+004 
       Octanol/air (Koa) model:  1.47E+009 
   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 =  97.9328 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.311 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    :  89.15
      Log Koc:  1.950 

 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 = 3.106 (BCF = 1276)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.588E+015  hours   (1.495E+014 days)
    Half-Life from Model Lake : 3.914E+016  hours   (1.631E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       2.95e-006       2.62         1000       
   Water     8.42            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  16.9            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

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