ChemSpider 2D Image | 2-[3-(4-Azidophenyl)propanoyl]-3,5-dihydroxyphenyl beta-D-glucopyranoside | C21H23N3O9

2-[3-(4-Azidophenyl)propanoyl]-3,5-dihydroxyphenyl β-D-glucopyranoside

  • Molecular FormulaC21H23N3O9
  • Average mass461.422 Da
  • Monoisotopic mass461.143433 Da
  • ChemSpider ID117547

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-Propanone, 3-(4-azidophenyl)-1-(2-(β-D-glucopyranosyloxy)-4,6-dihydroxyphenyl)-
1-Propanone, 3-(4-azidophenyl)-1-[2-(β-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]- [ACD/Index Name]
2-[3-(4-Azidophenyl)propanoyl]-3,5-dihydroxyphenyl β-D-glucopyranoside [ACD/IUPAC Name]
2-[3-(4-Azidophenyl)propanoyl]-3,5-dihydroxyphenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de 2-[3-(4-azidophényl)propanoyl]-3,5-dihydroxyphényle [French] [ACD/IUPAC Name]
2'-O-(β-D-Glucopyranosyl)-4-azidophloretin
3-(4-AZIDOPHENYL)-1-(2,4-DIHYDROXY-6-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)PROPAN-1-ONE
4-Azidophlorhizin
4-Azidophlorizin
79541-46-1 [RN]
More...

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 12
    #H bond donors: 6
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.84
    ACD/KOC (pH 5.5): 150.40
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 1.94
    ACD/KOC (pH 7.4): 37.24
    Polar Surface Area: 169 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  862.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-027  (Modified Grain method)
    Subcooled liquid VP: 5.31E-024 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):  1e+006
       log Kow used: -5.15 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.328E-034 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.15  (KowWin est)
  Log Kaw used:  -30.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2400
   Biowin2 (Non-Linear Model)     :   0.8420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7658  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5692
   Biowin6 (MITI Non-Linear Model):   0.0619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1746
 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):  7.08E-022 Pa (5.31E-024 mm Hg)
  Log Koa (Koawin est  ): 25.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24E+015 
       Octanol/air (Koa) model:  3.86E+012 
   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 = 266.8200 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.863 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    :  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: -5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+029  hours   (4.769E+027 days)
    Half-Life from Model Lake : 1.249E+030  hours   (5.203E+028 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       1.37e-007       0.962        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


    Advertisement