ChemSpider 2D Image | Avenein | C14H18O8

Avenein

  • Molecular FormulaC14H18O8
  • Average mass314.288 Da
  • Monoisotopic mass314.100159 Da
  • ChemSpider ID4954574

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde
4-(b-D-Glucopyranosyloxy)-3-methoxybenzaldehyde
494-08-6 [RN]
4-Formyl-2-methoxyphenyl β-D-glucopyranoside [ACD/IUPAC Name]
4-Formyl-2-methoxyphenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Avenein
Benzaldehyde, 4-(β-D-glucopyranosyloxy)-3-methoxy- [ACD/Index Name]
Glucovanillin
Vanillin-D-glucoside
Vanilloside
More...

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

H81U1KBS6E [DBID]
UNII:H81U1KBS6E [DBID]
UNII-H81U1KBS6E [DBID]
ZINC04081510 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 574.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 216.6±23.6 °C
    Index of Refraction: 1.629
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -1.32
    ACD/LogD (pH 5.5): -1.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.04
    ACD/LogD (pH 7.4): -1.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.04
    Polar Surface Area: 126 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 63.5±3.0 dyne/cm
    Molar Volume: 212.2±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) =  -1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-013  (Modified Grain method)
    MP  (exp database):  189 deg C
    Subcooled liquid VP: 1.68E-011 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):  1.105e+005
       log Kow used: -1.22 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-019  atm-m3/mole
   Group Method:   8.29E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.22  (KowWin est)
  Log Kaw used:  -17.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4339
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0419  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2532  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3617
   Biowin6 (MITI Non-Linear Model):   0.9485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4459
 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):  2.24E-009 Pa (1.68E-011 mm Hg)
  Log Koa (Koawin est  ): 15.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+003 
       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 =  89.1784 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.439 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]:
    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: -1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.106E+015  hours   (2.544E+014 days)
    Half-Life from Model Lake : 6.661E+016  hours   (2.775E+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       1.53e-007       2.88         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement