ChemSpider 2D Image | 5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDIN-6YL-7,8-DIOL-GLUCOPYRANOSIDE | C14H22N2O9

5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDIN-6YL-7,8-DIOL-GLUCOPYRANOSIDE

  • Molecular FormulaC14H22N2O9
  • Average mass362.332 Da
  • Monoisotopic mass362.132538 Da
  • ChemSpider ID571328

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(5R,6R,7R,8S)-7,8-Dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl β-D-glucopyranoside [ACD/IUPAC Name]
(5R,6R,7R,8S)-7,8-Dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDIN-6YL-7,8-DIOL-GLUCOPYRANOSIDE
β-D-Glucopyranoside de (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxyméthyl)-5,6,7,8-tétrahydroimidazo[1,2-a]pyridin-6-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (5R,6R,7R,8S)-5,6,7,8-tetrahydro-7,8-dihydroxy-5-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl [ACD/Index Name]
2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISOXAZOLYL)PROPIONIC ACID
IDC

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

Density: 2.0±0.1 g/cm3
Boiling Point: 744.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 404.1±32.9 °C
Index of Refraction: 1.764
Molar Refractivity: 75.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -4.40
ACD/LogD (pH 5.5): -4.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 178 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 91.4±7.0 dyne/cm
Molar Volume: 181.9±7.0 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) =  -5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-019  (Modified Grain method)
    Subcooled liquid VP: 2E-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: -5.51 (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:
       Benzyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.51  (KowWin est)
  Log Kaw used:  -19.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9914
   Biowin2 (Non-Linear Model)     :   0.2367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5009  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2116  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9702
   Biowin6 (MITI Non-Linear Model):   0.3113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4607
 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):  2.67E-014 Pa (2E-016 mm Hg)
  Log Koa (Koawin est  ): 13.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+008 
       Octanol/air (Koa) model:  19.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.3484 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 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: -5.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.181E+018  hours   (4.919E+016 days)
    Half-Life from Model Lake : 1.288E+019  hours   (5.366E+017 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       0.000297        1.34         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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