ChemSpider 2D Image | AZD6703 | C24H27N5O2

AZD6703

  • Molecular FormulaC24H27N5O2
  • Average mass417.504 Da
  • Monoisotopic mass417.216461 Da
  • ChemSpider ID9548349

More details:

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

AZD6703
Benzamide, N-cyclopropyl-4-methyl-3-[6-(4-methyl-1-piperazinyl)-4-oxo-3(4H)-quinazolinyl]- [ACD/Index Name]
N-Cyclopropyl-4-methyl-3-[6-(4-methyl-1-piperazinyl)-4-oxo-3(4H)-chinazolinyl]benzamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-4-methyl-3-[6-(4-methyl-1-piperazinyl)-4-oxo-3(4H)-quinazolinyl]benzamide [ACD/IUPAC Name]
N-Cyclopropyl-4-méthyl-3-[6-(4-méthyl-1-pipérazinyl)-4-oxo-3(4H)-quinazolinyl]benzamide [French] [ACD/IUPAC Name]
1083381-65-0 [RN]
851845-37-9 [RN]
851845-37-9 (free base)
AZ 12012199
AZ 12012199|AZ-12012199|AZ12012199|AZD 6703|AZD-6703
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.697
Molar Refractivity: 119.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.45
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 10.29
ACD/KOC (pH 7.4): 165.24
Polar Surface Area: 68 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 310.7±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-015  (Modified Grain method)
    Subcooled liquid VP: 5.74E-012 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):  7.338
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.715E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6132
   Biowin2 (Non-Linear Model)     :   0.1968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5836  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0117  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2119
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1145
 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):  7.65E-010 Pa (5.74E-012 mm Hg)
  Log Koa (Koawin est  ): 18.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92E+003 
       Octanol/air (Koa) model:  4.93E+005 
   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 = 198.0679 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.648 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    :  7083
      Log Koc:  3.850 

 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 = 1.565 (BCF = 36.69)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.129E+014  hours   (4.703E+012 days)
    Half-Life from Model Lake : 1.231E+015  hours   (5.13E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       7.07e-006       1.3          1000       
   Water     7.26            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.176           3.89e+004    0          
     Persistence Time: 6.3e+003 hr

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