ChemSpider 2D Image | AZD-2066 | C19H16ClN5O2

AZD-2066

  • Molecular FormulaC19H16ClN5O2
  • Average mass381.816 Da
  • Monoisotopic mass381.099243 Da
  • ChemSpider ID13169971

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-(5-{(1R)-1-[5-(3-Chlorophenyl)-1,2-oxazol-3-yl]ethoxy}-4-methyl-4H-1,2,4-triazol-3-yl)pyridine [ACD/IUPAC Name]
4-(5-{(1R)-1-[5-(3-Chlorophényl)-1,2-oxazol-3-yl]éthoxy}-4-méthyl-4H-1,2,4-triazol-3-yl)pyridine [French] [ACD/IUPAC Name]
4-(5-{(1R)-1-[5-(3-Chlorphenyl)-1,2-oxazol-3-yl]ethoxy}-4-methyl-4H-1,2,4-triazol-3-yl)pyridin [German] [ACD/IUPAC Name]
934282-55-0 [RN]
AZD-2066
MQ908Y1ZB2
Pyridine, 4-[5-[(1R)-1-[5-(3-chlorophenyl)-3-isoxazolyl]ethoxy]-4-methyl-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]
[934282-55-0] [RN]
4-(5-{(1R)-1-[5-(3-chlorophenyl)isoxazoI-3-yl]ethoxy}-4-methyl-4H-1,2,4-triazol-3-yl)pyridine
4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5614
      Glutamate (Metabotropic) Group I Receptors Tocris Bioscience 5614
      Glutamate (Metabotropic) Receptors Tocris Bioscience 5614
      mGlu5 antagonist. Displays discriminative effects in rats. Orally bioavailable and brain penetrant. Tocris Bioscience 5614
      mGlu5 antagonist; orally bioavailable and brain penetrant Tocris Bioscience 5614

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

Density: 1.4±0.1 g/cm3
Boiling Point: 626.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.6±34.3 °C
Index of Refraction: 1.675
Molar Refractivity: 103.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 121.26
ACD/KOC (pH 5.5): 1079.28
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 121.28
ACD/KOC (pH 7.4): 1079.38
Polar Surface Area: 79 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 274.5±7.0 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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-011  (Modified Grain method)
    Subcooled liquid VP: 9.6E-009 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):  1.267
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.057E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -12.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3607
   Biowin2 (Non-Linear Model)     :   0.0215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8765  (months      )
   Biowin4 (Primary Survey Model) :   3.1899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1908
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2680
 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):  1.28E-006 Pa (9.6E-009 mm Hg)
  Log Koa (Koawin est  ): 16.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34 
       Octanol/air (Koa) model:  5.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8968 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.981E+006
      Log Koc:  6.953 

 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 = 2.452 (BCF = 282.9)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.226E+010  hours   (3.844E+009 days)
    Half-Life from Model Lake : 1.006E+012  hours   (4.194E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       7.78e-006       5.98         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement