ChemSpider 2D Image | 1-[3-(4-Azidobenzyl)-2,4,6-trihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone | C22H19N3O5

1-[3-(4-Azidobenzyl)-2,4,6-trihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone

  • Molecular FormulaC22H19N3O5
  • Average mass405.403 Da
  • Monoisotopic mass405.132477 Da
  • ChemSpider ID117807

More details:

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

1-[3-(4-Azidobenzyl)-2,4,6-trihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-[3-(4-Azidobenzyl)-2,4,6-trihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone [ACD/IUPAC Name]
1-[3-(4-Azidobenzyl)-2,4,6-trihydroxyphényl]-3-(4-hydroxyphényl)-1-propanone [French] [ACD/IUPAC Name]
1-propanone, 1-(3-((4-azidophenyl)methyl)-2,4,6-trihydroxyphenyl)-3-(4-hydroxyphenyl)-
1-Propanone, 1-[3-[(4-azidophenyl)methyl]-2,4,6-trihydroxyphenyl]-3-(4-hydroxyphenyl)- [ACD/Index Name]
80860-95-3 [RN]
85344-77-0 [RN]
PBAZ
Phloretinyl-3'-benzylazide

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: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3028.33
ACD/KOC (pH 5.5): 10739.04
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1150.82
ACD/KOC (pH 7.4): 4081.03
Polar Surface Area: 110 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) =  -0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  777.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-022  (Modified Grain method)
    Subcooled liquid VP: 1.93E-018 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):  1.961e+004
       log Kow used: -0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.295E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.82  (KowWin est)
  Log Kaw used:  -23.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1335
   Biowin2 (Non-Linear Model)     :   0.8282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3544  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1196
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7471
 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):  2.57E-016 Pa (1.93E-018 mm Hg)
  Log Koa (Koawin est  ): 22.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+010 
       Octanol/air (Koa) model:  1.45E+010 
   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 = 205.9982 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 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    :  9.303E+004
      Log Koc:  4.969 

 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:  6.27E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.882E+022  hours   (7.844E+020 days)
    Half-Life from Model Lake : 2.054E+023  hours   (8.557E+021 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       1.21e-006       1.25         1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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