Found 30 results

Search term: MF = 'C_{24}H_{32}O_{11}'
ChemSpider 2D Image | Methyl 6-O-[(1R,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl]-alpha-D-galactopyranoside | C24H32O11

Methyl 6-O-[(1R,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl]-α-D-galactopyranoside

  • Molecular FormulaC24H32O11
  • Average mass496.504 Da
  • Monoisotopic mass496.194458 Da
  • ChemSpider ID9974102

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

6-O-[(1R,2R)-3-Hydroxy-1-(4-hydroxy-3-méthoxyphényl)-2-(2-méthoxyphénoxy)propyl]-α-D-galactopyranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 6-O-[(1R,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl]-α-D-galactopyranoside [ACD/IUPAC Name]
Methyl-6-O-[(1R,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl]-α-D-galactopyranosid [German] [ACD/IUPAC Name]
α-D-Galactopyranoside, methyl 6-O-[(1R,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 744.7±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: 404.2±32.9 °C
Index of Refraction: 1.614
Molar Refractivity: 122.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.04
ACD/KOC (pH 5.5): 77.14
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.03
ACD/KOC (pH 7.4): 76.85
Polar Surface Area: 157 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 352.8±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-020  (Modified Grain method)
    Subcooled liquid VP: 7.64E-017 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):  551.6
       log Kow used: 0.16 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -23.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6155
   Biowin2 (Non-Linear Model)     :   0.0993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8910  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6933
   Biowin6 (MITI Non-Linear Model):   0.0845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4199
 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):  1.02E-014 Pa (7.64E-017 mm Hg)
  Log Koa (Koawin est  ): 23.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E+008 
       Octanol/air (Koa) model:  2.12E+011 
   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 = 157.8551 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 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    :  28.7
      Log Koc:  1.458 

 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: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.19E+022  hours   (1.329E+021 days)
    Half-Life from Model Lake :  3.48E+023  hours   (1.45E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.38e-008       1.63         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

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