ChemSpider 2D Image | AZD1656 | C24H26N6O5

AZD1656

  • Molecular FormulaC24H26N6O5
  • Average mass478.500 Da
  • Monoisotopic mass478.196472 Da
  • ChemSpider ID13168348

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-{[5-(1-Azetidinylcarbonyl)-2-pyrazinyl]oxy}-5-{[(2S)-1-methoxy-2-propanyl]oxy}-N-(5-methyl-2-pyrazinyl)benzamid [German] [ACD/IUPAC Name]
3-{[5-(1-Azetidinylcarbonyl)-2-pyrazinyl]oxy}-5-{[(2S)-1-methoxy-2-propanyl]oxy}-N-(5-methyl-2-pyrazinyl)benzamide [ACD/IUPAC Name]
3-{[5-(1-Azétidinylcarbonyl)-2-pyrazinyl]oxy}-5-{[(2S)-1-méthoxy-2-propanyl]oxy}-N-(5-méthyl-2-pyrazinyl)benzamide [French] [ACD/IUPAC Name]
919783-22-5 [RN]
AZD1656
Benzamide, 3-[[5-(1-azetidinylcarbonyl)-2-pyrazinyl]oxy]-5-[(1S)-2-methoxy-1-methylethoxy]-N-(5-methyl-2-pyrazinyl)- [ACD/Index Name]
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
AZD 1656
AZD 1656|AZD-1656
AZD-1656
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

660M185X4D [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 635.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.8±31.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 127.5±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: -0.21
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.14
    ACD/KOC (pH 5.5): 156.10
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.14
    ACD/KOC (pH 7.4): 156.15
    Polar Surface Area: 129 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 357.9±3.0 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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-016  (Modified Grain method)
    Subcooled liquid VP: 6.06E-013 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):  15.44
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.353E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -20.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9112
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8335  (months      )
   Biowin4 (Primary Survey Model) :   3.6442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0915
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8997
 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):  8.08E-011 Pa (6.06E-013 mm Hg)
  Log Koa (Koawin est  ): 22.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+004 
       Octanol/air (Koa) model:  4.37E+009 
   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 =  65.9272 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.947 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    :  50.9
      Log Koc:  1.707 

 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 = 0.926 (BCF = 8.438)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.236E+018  hours   (3.015E+017 days)
    Half-Life from Model Lake : 7.894E+019  hours   (3.289E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       3.91e-009       3.89         1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr

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