Found 33 results

Search term: MF = 'C_{23}H_{25}NO_{10}'
ChemSpider 2D Image | 8-Quinolinyl 2,3,4,6-tetra-O-acetyl-D-glucopyranoside | C23H25NO10

8-Quinolinyl 2,3,4,6-tetra-O-acetyl-D-glucopyranoside

  • Molecular FormulaC23H25NO10
  • Average mass475.445 Da
  • Monoisotopic mass475.147858 Da
  • ChemSpider ID4456697

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

2,3,4,6-Tétra-O-acétyl-D-glucopyranoside de 8-quinoléinyle [French] [ACD/IUPAC Name]
8-Chinolinyl-2,3,4,6-tetra-O-acetyl-D-glucopyranosid [German] [ACD/IUPAC Name]
8-Quinolinyl 2,3,4,6-tetra-O-acetyl-D-glucopyranoside [ACD/IUPAC Name]
D-Glucopyranoside, 8-quinolinyl, 2,3,4,6-tetraacetate [ACD/Index Name]
(2R,3R,4S,5R)-2-(acetoxymethyl)-6-(quinolin-8-yloxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
(4S,3R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(8-quinolyloxy)-2H-3,4,5,6-tetrahydropyran-3-yl acetate
Acetic acid 4,5-diacetoxy-6-acetoxymethyl-2-(quinolin-8-yloxy)-tetrahydro-pyran-3-yl ester

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

A3768/0159864 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.2±30.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 115.7±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.63
    ACD/KOC (pH 5.5): 457.70
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.76
    ACD/KOC (pH 7.4): 459.36
    Polar Surface Area: 137 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 56.4±5.0 dyne/cm
    Molar Volume: 353.2±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-011  (Modified Grain method)
    Subcooled liquid VP: 4.29E-009 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):  43.46
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  605.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-021  atm-m3/mole
   Group Method:   6.14E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.542E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -18.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0025
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6425  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1450  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0319
   Biowin6 (MITI Non-Linear Model):   0.5941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7766
 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):  5.72E-007 Pa (4.29E-009 mm Hg)
  Log Koa (Koawin est  ): 20.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24 
       Octanol/air (Koa) model:  9.27E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.6637 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.85E+004
      Log Koc:  4.686 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.357E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.975  days   
  Kb Half-Life at pH 7:     149.753  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.539 (BCF = 3.456)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.836E+017  hours   (2.015E+016 days)
    Half-Life from Model Lake : 5.275E+018  hours   (2.198E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       8.65e-012       1.5          1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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