Found 15 results

Search term: DATA_SOURCE in ('Maria Arevalo Mojica')
ChemSpider 2D Image | salicortin | C20H24O10

salicortin

  • Molecular FormulaC20H24O10
  • Average mass424.399 Da
  • Monoisotopic mass424.136932 Da
  • ChemSpider ID103042

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

1-Hydroxy-6-oxo-2-cyclohexène-1-carboxylate de 2-(β-D-glucopyranosyloxy)benzyle [French] [ACD/IUPAC Name]
2-((((1-Hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl)oxy)methyl)phenyl β-D-glucopyranoside
2-(β-D-Glucopyranosyloxy)benzyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
2-(β-D-Glucopyranosyloxy)benzyl-1-hydroxy-6-oxo-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
29836-41-7 [RN]
2-Cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, [2-(β-D-glucopyranosyloxy)phenyl]methyl ester [ACD/Index Name]
salicortin
UNII:YI29948E0Q
YI29948E0Q
β-D-Glucopyranoside, 2-((((1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl)oxy)methyl)phenyl
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 664.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 233.9±25.0 °C
Index of Refraction: 1.642
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.56
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.66
ACD/LogD (pH 7.4): -1.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.66
Polar Surface Area: 163 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 82.1±3.0 dyne/cm
Molar Volume: 277.1±3.0 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) =  -0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-018  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  1.508e+004
       log Kow used: -0.99 (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
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.998E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.99  (KowWin est)
  Log Kaw used:  -16.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9620
   Biowin2 (Non-Linear Model)     :   0.8980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8739  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9605
   Biowin6 (MITI Non-Linear Model):   0.4632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1807
 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):  1.8E-013 Pa (1.35E-015 mm Hg)
  Log Koa (Koawin est  ): 15.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+007 
       Octanol/air (Koa) model:  2.13E+003 
   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 = 150.7731 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.957E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.123  years  
  Kb Half-Life at pH 7:      11.225  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.188E+015  hours   (1.745E+014 days)
    Half-Life from Model Lake : 4.569E+016  hours   (1.904E+015 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       0.00482         1.59         1000       
   Water     46.7            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 950 hr

Click to predict properties on the Chemicalize site


Advertisement