ChemSpider 2D Image | beta-D-Glucopyranosyl retinoate | C26H38O7

β-D-Glucopyranosyl retinoate

  • Molecular FormulaC26H38O7
  • Average mass462.576 Da
  • Monoisotopic mass462.261749 Da
  • ChemSpider ID8429292

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

71869-12-0 [RN]
O15-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]retinoic acid [ACD/IUPAC Name]
O15-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]rétinoïque acide [French] [ACD/IUPAC Name]
Retinoic acid, O15-[(2S,3R,4S,5S,6R)-tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl)-2H-pyran-2-yl]- [ACD/Index Name]
Retinoic acid, β-D-glucopyranosyl ester
β-D-Glucopyranosyl retinoate
β-glucopyranosyl 9-cis-retinoate

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

W5I65JW77N [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 636.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±6.0 kJ/mol
Flash Point: 207.5±25.0 °C
Index of Refraction: 1.572
Molar Refractivity: 126.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3416.00
ACD/KOC (pH 5.5): 11773.00
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3415.96
ACD/KOC (pH 7.4): 11772.83
Polar Surface Area: 116 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 384.8±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-017  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  0.05865
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14718 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.463E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -12.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8051
   Biowin2 (Non-Linear Model)     :   0.4596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6033
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0283
 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):  7.39E-013 Pa (5.54E-015 mm Hg)
  Log Koa (Koawin est  ): 17.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E+006 
       Octanol/air (Koa) model:  6.27E+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 = 368.6091 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.892 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    24.180000 E-17 cm3/molecule-sec
      Half-Life =     0.047 Days (at 7E11 mol/cm3)
      Half-Life =      1.137 Hrs
   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    :  837.5
      Log Koc:  2.923 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.571E-002  L/mol-sec
  Kb Half-Life at pH 8:     144.007  days   
  Kb Half-Life at pH 7:       3.943  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.200 (BCF = 1584)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+011  hours   (4.77E+009 days)
    Half-Life from Model Lake : 1.249E+012  hours   (5.204E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.0138          0.432        1000       
   Water     11.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  29              8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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