ChemSpider 2D Image | (2S)-2-Amino-3-{[(3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}propanoic acid | C8H15NO7

(2S)-2-Amino-3-{[(3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}propanoic acid

  • Molecular FormulaC8H15NO7
  • Average mass237.207 Da
  • Monoisotopic mass237.084854 Da
  • ChemSpider ID4956332
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(2S)-2-Amino-3-{[(3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}propanoic acid [ACD/IUPAC Name]
(2S)-2-Amino-3-{[(3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}propansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-amino-3-{[(3R,4S,5R)-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl]oxy}propanoïque [French] [ACD/IUPAC Name]
D-Xylopyranoside, (2S)-2-amino-2-carboxyethyl [ACD/Index Name]
6050-71-1 [RN]
O-(β-D-Xylopyranosyl)-L-serine
Serine, O-xylopyranosyl-
Xylosylserine

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

Density: 1.6±0.1 g/cm3
Boiling Point: 523.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.8±6.0 kJ/mol
Flash Point: 270.6±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 50.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.37
ACD/LogD (pH 5.5): -3.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 86.2±5.0 dyne/cm
Molar Volume: 149.1±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) =  -4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-013  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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: -4.40 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.210E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.40  (KowWin est)
  Log Kaw used:  -18.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6426
   Biowin2 (Non-Linear Model)     :   0.1079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5266  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3032  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7755
   Biowin6 (MITI Non-Linear Model):   0.3485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9819
 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):  3.8E-008 Pa (2.85E-010 mm Hg)
  Log Koa (Koawin est  ): 14.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.9 
       Octanol/air (Koa) model:  36.7 
   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 = 122.8671 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.045 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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: -4.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+017  hours   (5.771E+015 days)
    Half-Life from Model Lake : 1.511E+018  hours   (6.296E+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       1.64e-009       2.09         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

Click to predict properties on the Chemicalize site