ChemSpider 2D Image | 90049 | C14H18O7

90049

  • Molecular FormulaC14H18O7
  • Average mass298.289 Da
  • Monoisotopic mass298.105255 Da
  • ChemSpider ID83169
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1-(4-(β-D-Glucopyranosyloxy)phenyl)ethan-1-one
1-(4-{[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)ethanon
1-(4-{[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)ethanone
1-(4-{[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}phényl)éthanone
1-[4-(b-D-Glucopyranosyloxy)phenyl]ethanone
1-[4-(β-D-Glucopyranosyloxy)phenyl]ethan-1-one
208-473-7 [EINECS]
2H3ACT49CQ
4'-(b-D-Glucopyranosyloxy)acetophenone
4'-(β-D-Glucopyranosyloxy)acetophenone
More...

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

C10720 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 562.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 213.2±23.6 °C
Index of Refraction: 1.609
Molar Refractivity: 72.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.01
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.01
Polar Surface Area: 116 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 208.0±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) =  -0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-012  (Modified Grain method)
    MP  (exp database):  195.5 deg C
    Subcooled liquid VP: 6.96E-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):  6.256e+004
       log Kow used: -0.82 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+004 mg/L (15 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-018  atm-m3/mole
   Group Method:   3.97E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.027E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.82  (KowWin est)
  Log Kaw used:  -16.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0318
   Biowin2 (Non-Linear Model)     :   0.8334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0906  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9803  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9286
   Biowin6 (MITI Non-Linear Model):   0.5651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6580
 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):  9.28E-009 Pa (6.96E-011 mm Hg)
  Log Koa (Koawin est  ): 15.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  323 
       Octanol/air (Koa) model:  435 
   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 =  81.7407 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.570 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: -0.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.838E+014  hours   (2.016E+013 days)
    Half-Life from Model Lake : 5.278E+015  hours   (2.199E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.73e-007       3.14         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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