ChemSpider 2D Image | 1-[(4-Ethoxyphenyl)amino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile | C23H22N4O

1-[(4-Ethoxyphenyl)amino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC23H22N4O
  • Average mass370.447 Da
  • Monoisotopic mass370.179352 Da
  • ChemSpider ID856628

More details:






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

1-[(4-Ethoxyphenyl)amino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-[(4-Ethoxyphenyl)amino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-[(4-Éthoxyphényl)amino]-2-éthyl-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[(4-ethoxyphenyl)amino]-2-ethyl-3-methyl- [ACD/Index Name]
1-((4-ethoxyphenyl)amino)-2-ethyl-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-(4-ethoxyanilino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-(4-Ethoxy-phenylamino)-2-ethyl-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
13-[(4-ethoxyphenyl)amino]-12-ethyl-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
329708-67-0 [RN]
4-[(4-ethoxyphenyl)amino]-3-ethyl-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00653152 [DBID]
ZINC00639667 [DBID]
ZINC01250150 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 111.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2218.58
ACD/KOC (pH 5.5): 8416.49
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2433.90
ACD/KOC (pH 7.4): 9233.33
Polar Surface Area: 62 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 309.5±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-013  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.0002603
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -13.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8857
   Biowin2 (Non-Linear Model)     :   0.9799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9554  (months      )
   Biowin4 (Primary Survey Model) :   3.0797  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1790
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6539
 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):  3.11E-008 Pa (2.33E-010 mm Hg)
  Log Koa (Koawin est  ): 20.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.6 
       Octanol/air (Koa) model:  8.63E+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 = 173.5649 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 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    :  6.108E+004
      Log Koc:  4.786 

 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 = 4.599 (BCF = 3.975e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.134E+012  hours   (8.893E+010 days)
    Half-Life from Model Lake : 2.328E+013  hours   (9.701E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       7.65e-006       1.48         1000       
   Water     1.34            1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  55.3            1.3e+004     0          
     Persistence Time: 6.07e+003 hr




                    

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