ChemSpider 2D Image | MFCD02366789 | C24H28N4O2

MFCD02366789

  • Molecular FormulaC24H28N4O2
  • Average mass404.505 Da
  • Monoisotopic mass404.221222 Da
  • ChemSpider ID854528

More details:

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

3-[1-(1-Azépanyl)-4-cyano-3-méthylpyrido[1,2-a]benzimidazol-2-yl]propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-[1-(1-azepanyl)-4-cyano-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate [ACD/IUPAC Name]
ethyl 3-[1-(azepan-1-yl)-4-cyano-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate
Ethyl-3-[1-(1-azepanyl)-4-cyan-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoat [German] [ACD/IUPAC Name]
MFCD02366789
Pyrido[1,2-a]benzimidazole-2-propanoic acid, 4-cyano-1-(hexahydro-1H-azepin-1-yl)-3-methyl-, ethyl ester [ACD/Index Name]
ET 3-(1-(1-AZEPANYL)-4-CYANO-3-METHYLPYRIDO(1,2-A)BENZIMIDAZOL-2-YL)PROPANOATE
ethyl 3-(1-(azepan-1-yl)-4-cyano-3-methylbenzo[4,5]imidazo[1,2-a]pyridin-2-yl)propanoate
ethyl 3-(1-azaperhydroepinyl-4-cyano-3-methyl-10-hydropyridino[1,2-a]benzimidazol-2-yl)propanoate

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

EU-0054022 [DBID]
ZINC00633652 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 117.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 29.01
ACD/KOC (pH 5.5): 111.89
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 997.30
ACD/KOC (pH 7.4): 3846.78
Polar Surface Area: 71 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 329.7±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-013  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.0001991
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035163 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.742E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -13.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9402
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9586  (months      )
   Biowin4 (Primary Survey Model) :   3.0028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0755
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6899
 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):  1.45E-008 Pa (1.09E-010 mm Hg)
  Log Koa (Koawin est  ): 19.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  206 
       Octanol/air (Koa) model:  1.49E+007 
   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 =  69.7061 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.841 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    :  1.476E+005
      Log Koc:  5.169 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.043E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.743  days   
  Kb Half-Life at pH 7:       2.731  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.515 (BCF = 3.274e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.969E+011  hours   (2.07E+010 days)
    Half-Life from Model Lake :  5.42E+012  hours   (2.258E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       7.62e-005       3.68         1000       
   Water     1.39            1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  54.9            1.3e+004     0          
     Persistence Time: 6.01e+003 hr

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