ChemSpider 2D Image | (2S)-2-Amino-3-{[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}propanoic acid (non-preferr ed name) | C15H27NO13

(2S)-2-Amino-3-{[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}propanoic acid (non-preferr ed name)

  • Molecular FormulaC15H27NO13
  • Average mass429.374 Da
  • Monoisotopic mass429.148254 Da
  • ChemSpider ID117158

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(2S)-2-Amino-3-{[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}propanoic acid (non-preferr ed name) [ACD/IUPAC Name]
(2S)-2-Amino-3-{[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}propansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (2S)-2-amino-3-{[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxyméthyl)-3-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl]oxy}propanoïque (non-pref erred name) [French] [ACD/IUPAC Name]
D-Mannopyranoside, (2S)-2-amino-2-carboxyethyl 2-O-D-mannopyranosyl- [ACD/Index Name]
145452-14-8 [RN]
Mannopyranosyl-1-2-mannopyranosylserine
O-(2-O-mannopyranosyl-mannopyranosyl)serine
O-Man-man-ser

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

Density: 1.7±0.1 g/cm3
Boiling Point: 798.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.3±6.0 kJ/mol
Flash Point: 436.7±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 90.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 10
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -2.92
ACD/LogD (pH 5.5): -6.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 242 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 107.2±5.0 dyne/cm
Molar Volume: 249.2±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) =  -6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-023  (Modified Grain method)
    Subcooled liquid VP: 3.57E-019 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: -6.85 (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 :   2.90E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.260E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.85  (KowWin est)
  Log Kaw used:  -27.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4913
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7244  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5243  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0050
   Biowin6 (MITI Non-Linear Model):   0.0741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4071
 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):  4.76E-017 Pa (3.57E-019 mm Hg)
  Log Koa (Koawin est  ): 21.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E+010 
       Octanol/air (Koa) model:  2.92E+008 
   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 = 207.4507 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 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: -6.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.183E+026  hours   (1.743E+025 days)
    Half-Life from Model Lake : 4.564E+027  hours   (1.902E+026 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       7.56e-010       1.24         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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