ChemSpider 2D Image | Methyl (5xi,6R)-1-O-benzyl-3-deoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-O-(oxomethylene)-beta-L-glycero-hex-2-ulopyranoside | C20H26O8

Methyl (5ξ,6R)-1-O-benzyl-3-deoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-O-(oxomethylene)-β-L-glycero-hex-2-ulopyranoside

  • Molecular FormulaC20H26O8
  • Average mass394.416 Da
  • Monoisotopic mass394.162781 Da
  • ChemSpider ID130519

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(5ξ,6R)-1-O-Benzyl-3-désoxy-6-[(4R)-2,2-diméthyl-1,3-dioxolan-4-yl]-4,5-O-(oxométhylène)-β-L-glycéro-hex-2-ulopyranoside de méthyle [French] [ACD/IUPAC Name]
Methyl (5ξ,6R)-1-O-benzyl-3-deoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-O-(oxomethylene)-β-L-glycero-hex-2-ulopyranoside [ACD/IUPAC Name]
Methyl-(5ξ,6R)-1-O-benzyl-3-desoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-O-(oxomethylen)-β-L-glycero-hex-2-ulopyranosid [German] [ACD/IUPAC Name]
119947-99-8 [RN]
Mdmepo
Methyl 3-deoxy-7,8 O-(1-methylethylidene)-1-O-(phenylmethyl)-α-D-manno-2-octalopyranoside
Methyl 3-deoxy-7,8-O-(1-methylethylidene)-1-O-(phenylmethyl)-2-octalopyranoside cyclic carbonate
METHYL 3-DEOXY-7,8-O-(ISOPROPYLIDENE)-1-O-BENZYL-2-OCTALOPYRANOSIDE CYCLIC CARBONATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 236.9±30.2 °C
Index of Refraction: 1.552
Molar Refractivity: 97.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.33
ACD/KOC (pH 5.5): 558.66
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.33
ACD/KOC (pH 7.4): 558.66
Polar Surface Area: 82 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 305.7±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-012  (Modified Grain method)
    Subcooled liquid VP: 9.82E-010 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):  92.24
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  569.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.684E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -12.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4168
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8820  (months      )
   Biowin4 (Primary Survey Model) :   2.9280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1934
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6799
 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-007 Pa (9.82E-010 mm Hg)
  Log Koa (Koawin est  ): 14.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.9 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.1438 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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 = 0.703 (BCF = 5.042)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.567E+011  hours   (1.486E+010 days)
    Half-Life from Model Lake : 3.891E+012  hours   (1.621E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       3.71e-005       3.37         1000       
   Water     27.2            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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