ChemSpider 2D Image | 1-({3-[Ethyl(phenyl)amino]propyl}amino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile | C24H25N5

1-({3-[Ethyl(phenyl)amino]propyl}amino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC24H25N5
  • Average mass383.489 Da
  • Monoisotopic mass383.210999 Da
  • ChemSpider ID4459116

More details:






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

1-({3-[Ethyl(phenyl)amino]propyl}amino)-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-({3-[Ethyl(phenyl)amino]propyl}amino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-({3-[Éthyl(phényl)amino]propyl}amino)-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[[3-(ethylphenylamino)propyl]amino]-3-methyl- [ACD/Index Name]
1-[3-(Ethyl-phenyl-amino)-propylamino]-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
4-{[3-(ethylphenylamino)propyl]amino}-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile

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

A3869/0164374 [DBID]
ZINC04624163 [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: 1.636
Molar Refractivity: 118.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 129.93
ACD/KOC (pH 5.5): 560.29
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1436.72
ACD/KOC (pH 7.4): 6195.18
Polar Surface Area: 56 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 330.7±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  0.0003317
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0072275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.690E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -14.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6157
   Biowin2 (Non-Linear Model)     :   0.6114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8267  (months      )
   Biowin4 (Primary Survey Model) :   2.7692  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2779
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6001
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 21.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  5.65E+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 = 190.5372 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 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    :  2.236E+005
      Log Koc:  5.350 

 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 = 4.432 (BCF = 2.705e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.307E+013  hours   (9.612E+011 days)
    Half-Life from Model Lake : 2.517E+014  hours   (1.049E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       1.44e-006       1.35         1000       
   Water     1.45            1.44e+003    1000       
   Soil      44.1            2.88e+003    1000       
   Sediment  54.4            1.3e+004     0          
     Persistence Time: 5.96e+003 hr




                    

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