ChemSpider 2D Image | Gaultherin | C19H26O12

Gaultherin

  • Molecular FormulaC19H26O12
  • Average mass446.402 Da
  • Monoisotopic mass446.142426 Da
  • ChemSpider ID4474618
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

2-[(6-O-b-D-Xylopyranosyl-b-D-glucopyranosyl)oxy]benzoic Acid Methyl Ester
2-{[6-O-(β-D-Xylopyranosyl)-β-D-glucopyranosyl]oxy}benzoate de méthyle [French] [ACD/IUPAC Name]
490-67-5 [RN]
Benzoic acid, 2-[(6-O-β-D-xylopyranosyl-β-D-glucopyranosyl)oxy]-, methyl ester [ACD/Index Name]
Gaultherin
Methyl 2-{[6-O-(β-D-xylopyranosyl)-β-D-glucopyranosyl]oxy}benzoate [ACD/IUPAC Name]
Methyl Salicylate-2-glucoxyloside
Methyl Salicylate-2-primeveroside
Methyl-2-{[6-O-(β-D-xylopyranosyl)-β-D-glucopyranosyl]oxy}benzoat [German] [ACD/IUPAC Name]
Monotropitin
More...

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

39519L80TD [DBID]
UNII:39519L80TD [DBID]
UNII-39519L80TD [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 709.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 249.2±26.4 °C
Index of Refraction: 1.633
Molar Refractivity: 100.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.25
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.31
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.31
Polar Surface Area: 185 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 84.5±5.0 dyne/cm
Molar Volume: 281.8±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) =  -2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-018  (Modified Grain method)
    MP  (exp database):  180 deg C
    Subcooled liquid VP: 3.17E-016 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):  1.241e+005
       log Kow used: -2.22 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.09e+004 mg/L (20 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  80900.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-024  atm-m3/mole
   Group Method:   1.51E-039  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.654E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.22  (KowWin est)
  Log Kaw used:  -21.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7514
   Biowin2 (Non-Linear Model)     :   0.3580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2286  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2572  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1087
   Biowin6 (MITI Non-Linear Model):   0.2914
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0105
 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):  4.23E-014 Pa (3.17E-016 mm Hg)
  Log Koa (Koawin est  ): 19.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E+007 
       Octanol/air (Koa) model:  5.15E+006 
   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 = 118.9881 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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 :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.762E+020  hours   (7.342E+018 days)
    Half-Life from Model Lake : 1.922E+021  hours   (8.01E+019 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       5.93e-008       2.16         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site






Advertisement