Found 710 results

Search term: MF = 'C_{23}H_{29}N_{5}'
ChemSpider 2D Image | 1-{[2-(1-Azepanyl)ethyl]amino}-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile | C23H29N5

1-{[2-(1-Azepanyl)ethyl]amino}-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC23H29N5
  • Average mass375.510 Da
  • Monoisotopic mass375.242310 Da
  • ChemSpider ID1241003

More details:

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

1-{[2-(1-Azepanyl)ethyl]amino}-3-propylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-{[2-(1-Azepanyl)ethyl]amino}-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-{[2-(1-Azépanyl)éthyl]amino}-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[[2-(hexahydro-1H-azepin-1-yl)ethyl]amino]-3-propyl- [ACD/Index Name]
1-((2-(azepan-1-yl)ethyl)amino)-3-propylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-(2-Azepan-1-yl-ethylamino)-3-propyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-[2-(azepan-1-yl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-{[2-(azepan-1-yl)ethyl]amino}-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
13-{[2-(azepan-1-yl)ethyl]amino}-11-propyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
4-[(2-azaperhydroepinylethyl)amino]-2-propyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3637/0154355 [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: 1.643
    Molar Refractivity: 114.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.19
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 20.42
    ACD/KOC (pH 7.4): 89.97
    Polar Surface Area: 56 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 315.5±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  0.00656
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.984E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -14.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4914
   Biowin2 (Non-Linear Model)     :   0.2257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8223  (months      )
   Biowin4 (Primary Survey Model) :   2.7758  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3235
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8372
 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):  3.81E-008 Pa (2.86E-010 mm Hg)
  Log Koa (Koawin est  ): 21.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.7 
       Octanol/air (Koa) model:  5.08E+008 
   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 = 128.7306 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 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    :  6.081E+005
      Log Koc:  5.784 

 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 = 4.217 (BCF = 1.647e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.912E+013  hours   (1.63E+012 days)
    Half-Life from Model Lake : 4.268E+014  hours   (1.778E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       3.58e-007       1.99         1000       
   Water     1.71            1.44e+003    1000       
   Soil      45.8            2.88e+003    1000       
   Sediment  52.5            1.3e+004     0          
     Persistence Time: 5.74e+003 hr

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