ChemSpider 2D Image | AZD0328 | C13H16N2O

AZD0328

  • Molecular FormulaC13H16N2O
  • Average mass216.279 Da
  • Monoisotopic mass216.126266 Da
  • ChemSpider ID7970159
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-3'H-Spiro[4-azabicyclo[2.2.2]octane-2,2'-furo[2,3-b]pyridine] [ACD/IUPAC Name]
220099-91-2 [RN]
2B218X5QIY
AZD0328 [Wiki]
Spiro[1-azabicyclo[2.2.2]octane-3,2'(3'H)-furo[2,3-b]pyridine], (3R)- [ACD/Index Name]
(2R)-3H-1'-Azaspiro[furo[2,3-b]pyridine-2,3'-bicyclo[2.2.2]octane]
(2R)-3'H-4-azaspiro[bicyclo[2.2.2]octane-2,2'-furo[2,3-b]pyridine]
(2R)-spiro[3H-furo[5,4-b]pyridine-2,3'-quinuclidine]
(8R)-spiro[1-azabicyclo[2.2.2]octane-8,2'-3H-furo[5,4-b]pyridine]
AR-R23465XX
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 361.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.2±27.9 °C
Index of Refraction: 1.631
Molar Refractivity: 61.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.94
Polar Surface Area: 25 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 171.4±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000143  (Modified Grain method)
    Subcooled liquid VP: 0.000893 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):  2503
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.626E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -7.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2874
   Biowin2 (Non-Linear Model)     :   0.0562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9071  (months      )
   Biowin4 (Primary Survey Model) :   3.0841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2932
   Biowin6 (MITI Non-Linear Model):   0.1185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7226
 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):  0.119 Pa (0.000893 mm Hg)
  Log Koa (Koawin est  ): 10.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E-005 
       Octanol/air (Koa) model:  0.00376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000909 
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9320 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6101
      Log Koc:  3.785 

 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 = 1.253 (BCF = 17.9)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+006  hours   (6.476E+004 days)
    Half-Life from Model Lake : 1.696E+007  hours   (7.065E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.00307         3.29         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.35e+003 hr




                    

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