ChemSpider 2D Image | (2S,3S,4S,6S)-3,4,5,5-Tetrahydroxy-3-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-phenoxytetrahydro-2H-pyran-2-carboxylic acid | C15H21NO9

(2S,3S,4S,6S)-3,4,5,5-Tetrahydroxy-3-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-phenoxytetrahydro-2H-pyran-2-carboxylic acid

  • Molecular FormulaC15H21NO9
  • Average mass359.328 Da
  • Monoisotopic mass359.121643 Da
  • ChemSpider ID149836

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3S,4S,6S)-3,4,5,5-Tetrahydroxy-3-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-phenoxytetrahydro-2H-pyran-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,3S,4S,6S)-3,4,5,5-Tetrahydroxy-3-[(1R)-1-hydroxy-2-(methylamino)ethyl]-6-phenoxytetrahydro-2H-pyran-2-carboxylic acid [ACD/IUPAC Name]
Acide (2S,3S,4S,6S)-3,4,5,5-tétrahydroxy-3-[(1R)-1-hydroxy-2-(méthylamino)éthyl]-6-phénoxytétrahydro-2H-pyrane-2-carboxylique [French] [ACD/IUPAC Name]
54964-61-3 [RN]
Epinephrine glucuronide
MFCD19704968
β-D-Glucopyranosiduronic acid, 2-hydroxy-4-(1-hydroxy-2-(methylamino)ethyl)phenyl, (R)-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 660.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 353.4±31.5 °C
Index of Refraction: 1.661
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.21
ACD/LogD (pH 5.5): -2.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 95.4±3.0 dyne/cm
Molar Volume: 222.5±3.0 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) =  -2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-018  (Modified Grain method)
    Subcooled liquid VP: 9.77E-015 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):  4903
       log Kow used: -2.37 (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 :   6.64E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.291E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.37  (KowWin est)
  Log Kaw used:  -22.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6652
   Biowin2 (Non-Linear Model)     :   0.2822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6451  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7824  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5894
   Biowin6 (MITI Non-Linear Model):   0.0821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3579
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.3E-012 Pa (9.77E-015 mm Hg)
  Log Koa (Koawin est  ): 20.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+006 
       Octanol/air (Koa) model:  3.85E+007 
   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 = 288.1653 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.725 Min
   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: -2.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.671E+021  hours   (6.964E+019 days)
    Half-Life from Model Lake : 1.823E+022  hours   (7.598E+020 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       2.21e-009       0.891        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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