ChemSpider 2D Image | [5-(1-Azabicyclo[2.2.2]oct-3-yl)-1,2,4-oxadiazol-3-yl](diphenyl)methanol | C22H23N3O2

[5-(1-Azabicyclo[2.2.2]oct-3-yl)-1,2,4-oxadiazol-3-yl](diphenyl)methanol

  • Molecular FormulaC22H23N3O2
  • Average mass361.437 Da
  • Monoisotopic mass361.179016 Da
  • ChemSpider ID14459562

More details:

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

[5-(1-Azabicyclo[2.2.2]oct-3-yl)-1,2,4-oxadiazol-3-yl](diphenyl)methanol [ACD/IUPAC Name]
[5-(1-Azabicyclo[2.2.2]oct-3-yl)-1,2,4-oxadiazol-3-yl](diphenyl)methanol [German] [ACD/IUPAC Name]
[5-(1-Azabicyclo[2.2.2]oct-3-yl)-1,2,4-oxadiazol-3-yl](diphényl)méthanol [French] [ACD/IUPAC Name]
1,2,4-Oxadiazole-3-methanol, 5-(1-azabicyclo[2.2.2]oct-3-yl)-α,α-diphenyl- [ACD/Index Name]
[5-(1-Aza-bicyclo[2.2.2]oct-3-yl)-[1,2,4]oxadiazol-3-yl]-diphenyl-methanol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 562.6±60.0 °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: 294.0±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 102.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.30
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 8.81
ACD/KOC (pH 7.4): 62.76
Polar Surface Area: 62 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 275.8±5.0 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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-012  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  121.3
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.670E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -13.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4971
   Biowin2 (Non-Linear Model)     :   0.1307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9027  (months      )
   Biowin4 (Primary Survey Model) :   2.8261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1969
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7329
 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):  9.64E-008 Pa (7.23E-010 mm Hg)
  Log Koa (Koawin est  ): 16.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.1 
       Octanol/air (Koa) model:  3.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1548 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.468E+004
      Log Koc:  4.811 

 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 = 1.686 (BCF = 48.57)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.456E+011  hours   (2.274E+010 days)
    Half-Life from Model Lake : 5.952E+012  hours   (2.48E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       1.69e-005       4.27         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.327           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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