ChemSpider 2D Image | Allyl 2-O-acetyl-3-O-benzyl-6-deoxy-alpha-L-mannopyranoside | C18H24O6

Allyl 2-O-acetyl-3-O-benzyl-6-deoxy-α-L-mannopyranoside

  • Molecular FormulaC18H24O6
  • Average mass336.380 Da
  • Monoisotopic mass336.157288 Da
  • ChemSpider ID17628215

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3R,4R,5S,6S)-4-(benzyloxy)-5-hydroxy-6-methyl-2-(prop-2-en-1-yloxy)oxan-3-yl acetate
2-O-Acétyl-3-O-benzyl-6-désoxy-α-L-mannopyranoside d'allyle [French] [ACD/IUPAC Name]
940274-20-4 [RN]
Allyl 2-O-acetyl-3-O-benzyl-6-deoxy-α-L-mannopyranoside [ACD/IUPAC Name]
Allyl-2-O-acetyl-3-O-benzyl-6-desoxy-α-L-mannopyranosid [German] [ACD/IUPAC Name]
α-L-Mannopyranoside, 2-propen-1-yl 6-deoxy-3-O-(phenylmethyl)-, 2-acetate [ACD/Index Name]
(2R,3R,4R,5S,6S)-2-(Allyloxy)-4-(benzyloxy)-5-hydroxy-6-methyltetrahydro-2H-pyran-3-yl acetate
Allyl 2-O-acetyl-3-O-benzyl-a-L-rhamnopyranoside
allyl 2-o-acetyl-3-o-benzyl-α-l-rhamnopyranoside
MFCD13182446 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 450.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 155.2±22.2 °C
    Index of Refraction: 1.533
    Molar Refractivity: 88.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.60
    ACD/KOC (pH 5.5): 923.96
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 97.60
    ACD/KOC (pH 7.4): 923.96
    Polar Surface Area: 74 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 44.7±5.0 dyne/cm
    Molar Volume: 285.2±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-009  (Modified Grain method)
    Subcooled liquid VP: 4.36E-008 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):  470.9
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9787.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-016  atm-m3/mole
   Group Method:   1.54E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -13.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0063
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7520  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3371
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0538
 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):  5.81E-006 Pa (4.36E-008 mm Hg)
  Log Koa (Koawin est  ): 15.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.0509 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.963 (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 :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.843 (BCF = 6.961)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.14E+012  hours   (4.75E+010 days)
    Half-Life from Model Lake : 1.244E+013  hours   (5.182E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       4.35e-007       2.33         1000       
   Water     22.8            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.0804          3.24e+003    0          
     Persistence Time: 710 hr

    Click to predict properties on the Chemicalize site


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