ChemSpider 2D Image | ?-Arbutin | C12H16O7

?-Arbutin

  • Molecular FormulaC12H16O7
  • Average mass272.251 Da
  • Monoisotopic mass272.089600 Da
  • ChemSpider ID139552

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
?-Arbutin
4-Hydroxyphenyl α-D-glucopyranoside [ACD/IUPAC Name]
4-Hydroxyphenyl-α-D-glucopyranosid [German] [ACD/IUPAC Name]
84380-01-8 [RN]
Hydroquinone O-α-D-glucopyranoside
MFCD09838262 [MDL number]
α-Arbutin
α-D-Glucopyranoside de 4-hydroxyphényle [French] [ACD/IUPAC Name]
α-D-Glucopyranoside, 4-hydroxyphenyl [ACD/Index Name]
More...

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

72VUP07IT5 [DBID]
89675 [DBID]
C12079 [DBID]
UNII:72VUP07IT5 [DBID]
UNII-72VUP07IT5 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 561.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 293.4±30.1 °C
    Index of Refraction: 1.650
    Molar Refractivity: 63.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: -1.35
    ACD/LogD (pH 5.5): -1.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.75
    ACD/LogD (pH 7.4): -1.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.73
    Polar Surface Area: 120 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 73.5±3.0 dyne/cm
    Molar Volume: 174.9±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) =  -0.98
    Log Kow (Exper. database match) =  -1.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-012  (Modified Grain method)
    MP  (exp database):  199.5 deg C
    Subcooled liquid VP: 1.6E-010 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):  9.591e+005
       log Kow used: -1.35 (expkow database)
       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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-019  atm-m3/mole
   Group Method:   2.39E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.591E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (exp database)
  Log Kaw used:  -17.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1532
   Biowin2 (Non-Linear Model)     :   0.9658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2270  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0798  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9522
   Biowin6 (MITI Non-Linear Model):   0.6568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2101
 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):  2.13E-008 Pa (1.6E-010 mm Hg)
  Log Koa (Koawin est  ): 15.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  141 
       Octanol/air (Koa) model:  2.23E+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 =  91.0042 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.410 Hrs
   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    :  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: -1.35 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.051E+015  hours   (3.354E+014 days)
    Half-Life from Model Lake : 8.782E+016  hours   (3.659E+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       2.08e-008       2.82         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


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