ChemSpider 2D Image | 6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl alpha-L-glucopyranoside | C19H28O8

6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl α-L-glucopyranoside

  • Molecular FormulaC19H28O8
  • Average mass384.421 Da
  • Monoisotopic mass384.178406 Da
  • ChemSpider ID8040557

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl α-L-glucopyranoside [ACD/IUPAC Name]
6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl-α-L-glucopyranosid [German] [ACD/IUPAC Name]
α-L-Glucopyranoside de 6-hydroxy-2,5,7,8-tétraméthyl-3,4-dihydro-2H-chromén-2-yle [French] [ACD/IUPAC Name]
α-L-Glucopyranoside, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl [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: 617.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 327.5±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 95.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 42.08
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 42.08
Polar Surface Area: 129 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 70.9±5.0 dyne/cm
Molar Volume: 271.8±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-016  (Modified Grain method)
    Subcooled liquid VP: 1.34E-013 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):  126.2
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4333e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.345E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -18.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7872
   Biowin2 (Non-Linear Model)     :   0.2505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7435
   Biowin6 (MITI Non-Linear Model):   0.1513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4363
 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):  1.79E-011 Pa (1.34E-013 mm Hg)
  Log Koa (Koawin est  ): 20.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+005 
       Octanol/air (Koa) model:  1.91E+008 
   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 = 268.2295 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.711 Min
   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    :  12.84
      Log Koc:  1.108 

 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 = 0.508 (BCF = 3.224)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.419E+017  hours   (5.912E+015 days)
    Half-Life from Model Lake : 1.548E+018  hours   (6.45E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       7.36e-007       0.957        1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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