ChemSpider 2D Image | 3-[(2-Hydroxy-3,3-dimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butanoyl)amino]propanoic acid | C15H27NO10

3-[(2-Hydroxy-3,3-dimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butanoyl)amino]propanoic acid

  • Molecular FormulaC15H27NO10
  • Average mass381.376 Da
  • Monoisotopic mass381.163483 Da
  • ChemSpider ID2339753

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

3-[(2-Hydroxy-3,3-dimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butanoyl)amino]propanoic acid [ACD/IUPAC Name]
3-[(2-Hydroxy-3,3-dimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butanoyl)amino]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(2-hydroxy-3,3-diméthyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}butanoyl)amino]propanoïque [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 4-[(2-carboxyethyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl [ACD/Index Name]
29588-37-2 [RN]
4'-O-(β-D-Glucopyranosyl)-D-pantothenic acid
D-Pantothenic acid 4'-O-β-glucoside
β-Alanine, N-(4-(β-D-glucopyranosyloxy)-2-hydroxy-3,3-dimethyl-1-oxobutyl)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 762.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 126.7±6.0 kJ/mol
Flash Point: 415.1±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 85.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -2.91
ACD/LogD (pH 5.5): -3.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 186 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 76.2±5.0 dyne/cm
Molar Volume: 259.5±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) =  -3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-019  (Modified Grain method)
    Subcooled liquid VP: 2.39E-016 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: -3.97 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.791E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.97  (KowWin est)
  Log Kaw used:  -20.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7638
   Biowin2 (Non-Linear Model)     :   0.1125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2371  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3628  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9716
   Biowin6 (MITI Non-Linear Model):   0.4381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2463
 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):  3.19E-014 Pa (2.39E-016 mm Hg)
  Log Koa (Koawin est  ): 17.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E+007 
       Octanol/air (Koa) model:  2.58E+004 
   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 =  87.3737 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.469 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: -3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.592E+019  hours   (1.913E+018 days)
    Half-Life from Model Lake : 5.009E+020  hours   (2.087E+019 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       4.38e-006       2.94         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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