ChemSpider 2D Image | Methyl (5R)-5-[(1S)-2-(carbamoyloxy)-1-hydroxyethyl]-D-lyxopyranoside | C9H17NO8

Methyl (5R)-5-[(1S)-2-(carbamoyloxy)-1-hydroxyethyl]-D-lyxopyranoside

  • Molecular FormulaC9H17NO8
  • Average mass267.233 Da
  • Monoisotopic mass267.095428 Da
  • ChemSpider ID8374727

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(5R)-5-[(1S)-2-(Carbamoyloxy)-1-hydroxyéthyl]-D-lyxopyranoside de méthyle [French] [ACD/IUPAC Name]
L-glycero-D-manno-Heptopyranoside, methyl, 7-carbamate [ACD/Index Name]
Methyl (5R)-5-[(1S)-2-(carbamoyloxy)-1-hydroxyethyl]-D-lyxopyranoside [ACD/IUPAC Name]
Methyl-(5R)-5-[(1S)-2-(carbamoyloxy)-1-hydroxyethyl]-D-lyxopyranosid [German] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 560.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.8±6.0 kJ/mol
Flash Point: 292.5±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 56.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.01
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.01
Polar Surface Area: 152 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 78.5±5.0 dyne/cm
Molar Volume: 172.2±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) =  -3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.7E-009 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):  1e+006
       log Kow used: -3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.711E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.43  (KowWin est)
  Log Kaw used:  -18.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6401
   Biowin2 (Non-Linear Model)     :   0.1030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1844  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1541  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5825
   Biowin6 (MITI Non-Linear Model):   0.2199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8305
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.6E-007 Pa (2.7E-009 mm Hg)
  Log Koa (Koawin est  ): 14.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33 
       Octanol/air (Koa) model:  201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3315 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (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 :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.623E+016  hours   (3.593E+015 days)
    Half-Life from Model Lake : 9.407E+017  hours   (3.919E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.03e-010       3.32         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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