ChemSpider 2D Image | Allyl methyl (6R)-5-amino-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonate | C13H23NO8

Allyl methyl (6R)-5-amino-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranosidonate

  • Molecular FormulaC13H23NO8
  • Average mass321.324 Da
  • Monoisotopic mass321.142365 Da
  • ChemSpider ID9067847

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(6R)-5-Amino-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranosidonate d'allyle et de méthyle [French] [ACD/IUPAC Name]
Allyl methyl (6R)-5-amino-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranosidonate [ACD/IUPAC Name]
Allyl-methyl-(6R)-5-amino-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranosidonat [German] [ACD/IUPAC Name]
D-glycero-α-D-galacto-2-Nonulopyranosidonic acid, 2-propen-1-yl 5-amino-3,5-dideoxy-, methyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 554.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.1±6.0 kJ/mol
Flash Point: 289.3±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 75.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.48
ACD/LogD (pH 5.5): -3.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 232.3±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) =  -3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  1e+006
       log Kow used: -3.08 (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:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.498E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.08  (KowWin est)
  Log Kaw used:  -17.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6788
   Biowin2 (Non-Linear Model)     :   0.3833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0641  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0013  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9218
   Biowin6 (MITI Non-Linear Model):   0.5560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2860
 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):  1.89E-008 Pa (1.42E-010 mm Hg)
  Log Koa (Koawin est  ): 14.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  158 
       Octanol/air (Koa) model:  79.8 
   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 = 137.8339 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 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): 1 (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 :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.677E+016  hours   (6.986E+014 days)
    Half-Life from Model Lake : 1.829E+017  hours   (7.621E+015 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       1.22e-008       1.72         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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