ChemSpider 2D Image | 3-quinuclidinyl p-azidobenzilate | C21H22N4O3

3-quinuclidinyl p-azidobenzilate

  • Molecular FormulaC21H22N4O3
  • Average mass378.424 Da
  • Monoisotopic mass378.169189 Da
  • ChemSpider ID117845

More details:






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

(4-Azidophényl)(hydroxy)phénylacétate de 1-azabicyclo[2.2.2]oct-3-yle [French] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-3-yl (4-azidophenyl)(hydroxy)phenylacetate [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-3-yl-(4-azidophenyl)(hydroxy)phenylacetat [German] [ACD/IUPAC Name]
3-quinuclidinyl p-azidobenzilate
Benzeneacetic acid, 4-azido-α-hydroxy-α-phenyl-, 1-azabicyclo(2.2.2)oct-3-yl ester
Benzeneacetic acid, 4-azido-α-hydroxy-α-phenyl-, 1-azabicyclo[2.2.2]oct-3-yl ester [ACD/Index Name]
3-quinuclidinyl 4-azidobenzilate
81039-79-4 [RN]
QABZ

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.77
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 13.63
ACD/KOC (pH 7.4): 96.89
Polar Surface Area: 62 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) =  -3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-018  (Modified Grain method)
    Subcooled liquid VP: 2.15E-015 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: -3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.79 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.33  (KowWin est)
  Log Kaw used:  -17.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4800
   Biowin2 (Non-Linear Model)     :   0.3901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0560  (months      )
   Biowin4 (Primary Survey Model) :   3.0927  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0980
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0007
 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):  2.87E-013 Pa (2.15E-015 mm Hg)
  Log Koa (Koawin est  ): 13.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+007 
       Octanol/air (Koa) model:  14.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3224 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.320 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    :  400.4
      Log Koc:  2.603 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.223E-006  L/mol-sec
  Kb Half-Life at pH 8:    3529.326  years  
  Kb Half-Life at pH 7: 3.529E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.94E+015  hours   (2.475E+014 days)
    Half-Life from Model Lake :  6.48E+016  hours   (2.7E+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       0.0019          4.64         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0963          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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