ChemSpider 2D Image | 2,3,4-Tri-O-benzyl-L-rhamnose | C27H30O5

2,3,4-Tri-O-benzyl-L-rhamnose

  • Molecular FormulaC27H30O5
  • Average mass434.524 Da
  • Monoisotopic mass434.209320 Da
  • ChemSpider ID9070626

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

130282-66-5 [RN]
2,3,4-Tri-O-benzyl-6-deoxy-L-mannopyranose [ACD/IUPAC Name]
2,3,4-Tri-O-benzyl-6-desoxy-L-mannopyranose [German] [ACD/IUPAC Name]
2,3,4-Tri-O-benzyl-6-désoxy-L-mannopyranose [French] [ACD/IUPAC Name]
2,3,4-Tri-O-benzyl-L-rhamnose
L-Mannopyranose, 6-deoxy-2,3,4-tris-O-(phenylmethyl)- [ACD/Index Name]
(3R,4R,5S,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-ol
130263-77-3 [RN]
2,3,4-Tri-O-benzoyl-L-rhamnose
2,3,4-Tri-O-benzyl-6-deoxy-?-L-erythro-hexopyranose
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 570.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 298.6±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 124.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.22
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8427.64
    ACD/KOC (pH 5.5): 22470.42
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8427.45
    ACD/KOC (pH 7.4): 22469.90
    Polar Surface Area: 57 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 51.6±5.0 dyne/cm
    Molar Volume: 362.1±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-014  (Modified Grain method)
    Subcooled liquid VP: 9.85E-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):  1.379
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-018  atm-m3/mole
   Group Method:   7.92E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.488E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -15.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3058
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3948
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7414
 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):  1.31E-009 Pa (9.85E-012 mm Hg)
  Log Koa (Koawin est  ): 19.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+003 
       Octanol/air (Koa) model:  2.38E+007 
   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 = 151.1469 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 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    :  249.3
      Log Koc:  2.397 

 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 = 2.583 (BCF = 382.8)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.659E+014  hours   (1.108E+013 days)
    Half-Life from Model Lake : 2.901E+015  hours   (1.209E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       4.47e-006       1.7          1000       
   Water     10.5            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.55            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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