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ChemSpider 2D Image | Tremuloidin | C20H22O8

Tremuloidin

  • Molecular FormulaC20H22O8
  • Average mass390.384 Da
  • Monoisotopic mass390.131470 Da
  • ChemSpider ID2340794

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-(Hydroxymethyl)phenyl 2-O-benzoyl-β-D-glucopyranoside [ACD/IUPAC Name]
2-(Hydroxymethyl)phenyl-2-O-benzoyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-O-Benzoyl-β-D-glucopyranoside de 2-(hydroxyméthyl)phényle [French] [ACD/IUPAC Name]
529-66-8 [RN]
Tremuloidin
β-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 2-benzoate [ACD/Index Name]
(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-2-[2-(HYDROXYMETHYL)PHENOXY]OXAN-3-YL BENZOATE
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoate
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3-yl] benzoate
2'-benzoylsalicin
More...

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

F2UU914Q2B [DBID]
UNII:F2UU914Q2B [DBID]
UNII-F2UU914Q2B [DBID]
  • Miscellaneous

    • Chemical Class:

      An aryl beta-D-glucoside that is salicin in which the hydrogen of the 2-hydroxy group is replaced by a benzoyl group. It is found in the leaves and bark of willows and poplars. ChEBI CHEBI:155892

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

Density: 1.4±0.1 g/cm3
Boiling Point: 628.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 223.5±25.0 °C
Index of Refraction: 1.646
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.09
ACD/KOC (pH 5.5): 126.77
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.09
ACD/KOC (pH 7.4): 126.77
Polar Surface Area: 126 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 74.1±5.0 dyne/cm
Molar Volume: 269.6±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-016  (Modified Grain method)
    Subcooled liquid VP: 6.37E-014 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):  1445
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0605e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-019  atm-m3/mole
   Group Method:   8.48E-028  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.709E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -16.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2834
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0718  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1035  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8656
   Biowin6 (MITI Non-Linear Model):   0.4189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0350
 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):  8.49E-012 Pa (6.37E-014 mm Hg)
  Log Koa (Koawin est  ): 17.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E+005 
       Octanol/air (Koa) model:  2.83E+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 =  87.7044 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.463 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    :  37.21
      Log Koc:  1.571 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.934E+015  hours   (8.06E+013 days)
    Half-Life from Model Lake :  2.11E+016  hours   (8.793E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000321        2.93         1000       
   Water     37.6            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 588 hr

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