ChemSpider 2D Image | [(3aS,5S,6R,7S,7aS)-6,7-Dihydroxy-3-(2-hydroxyphenyl)-2-oxohexahydro-2H-pyrano[2,3-d][1,3]oxazol-5-yl]methyl alpha-D-galactopyranoside | C19H25NO12

[(3aS,5S,6R,7S,7aS)-6,7-Dihydroxy-3-(2-hydroxyphenyl)-2-oxohexahydro-2H-pyrano[2,3-d][1,3]oxazol-5-yl]methyl α-D-galactopyranoside

  • Molecular FormulaC19H25NO12
  • Average mass459.401 Da
  • Monoisotopic mass459.137665 Da
  • ChemSpider ID552287

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

[(3aS,5S,6R,7S,7aS)-6,7-Dihydroxy-3-(2-hydroxyphenyl)-2-oxohexahydro-2H-pyrano[2,3-d][1,3]oxazol-5-yl]methyl α-D-galactopyranoside [ACD/IUPAC Name]
[(3aS,5S,6R,7S,7aS)-6,7-Dihydroxy-3-(2-hydroxyphenyl)-2-oxohexahydro-2H-pyrano[2,3-d][1,3]oxazol-5-yl]methyl-α-D-galactopyranosid [German] [ACD/IUPAC Name]
2H-Pyrano[2,3-d]oxazol-2-one, 5-[(α-D-galactopyranosyloxy)methyl]hexahydro-6,7-dihydroxy-3-(2-hydroxyphenyl)-, (3aS,5S,6R,7S,7aS)- [ACD/Index Name]
α-D-Galactopyranoside de [(3aS,5S,6R,7S,7aS)-6,7-dihydroxy-3-(2-hydroxyphényl)-2-oxohexahydro-2H-pyrano[2,3-d][1,3]oxazol-5-yl]méthyle [French] [ACD/IUPAC Name]
[6,7-Dihydroxy-3-(2-hydroxyphenyl)-2-oxohexahydro-2H-pyrano[2,3-d][1,3]oxazol-5-yl]methyl hexopyranoside [ACD/IUPAC Name]
1-(2-Hydroxyphenylamino)-1-deoxy-β-gentiobioside 1,2-carbamate
2H-Pyrano[2,3-d]oxazol-2-one, 5-[(hexopyranosyloxy)methyl]hexahydro-6,7-dihydroxy-3-(2-hydroxyphenyl)- [ACD/Index Name]
6,7-Dihydroxy-3-(2-hydroxy-phenyl)-5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-hexahydro-pyrano[2,3-d]oxazol-2-one

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

Density: 1.8±0.1 g/cm3
Boiling Point: 764.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.9±3.0 kJ/mol
Flash Point: 416.4±32.9 °C
Index of Refraction: 1.712
Molar Refractivity: 102.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.27
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.14
ACD/LogD (pH 7.4): -1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.09
Polar Surface Area: 199 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 110.0±5.0 dyne/cm
Molar Volume: 261.2±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) =  -2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-022  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  9.377e+004
       log Kow used: -2.18 (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:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.18  (KowWin est)
  Log Kaw used:  -25.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6345
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1274  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5935
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0064
 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):  4.77E-017 Pa (3.58E-019 mm Hg)
  Log Koa (Koawin est  ): 23.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E+010 
       Octanol/air (Koa) model:  2.83E+010 
   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 = 204.2309 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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: -2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.964E+023  hours   (3.735E+022 days)
    Half-Life from Model Lake : 9.779E+024  hours   (4.074E+023 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       2.09e-007       1.26         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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