ChemSpider 2D Image | MFCD02366959 | C21H25N5O

MFCD02366959

  • Molecular FormulaC21H25N5O
  • Average mass363.456 Da
  • Monoisotopic mass363.205902 Da
  • ChemSpider ID853771

More details:

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

2-Ethyl-3-methyl-1-{[2-(4-morpholinyl)ethyl]amino}pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Ethyl-3-methyl-1-{[2-(4-morpholinyl)ethyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Éthyl-3-méthyl-1-{[2-(4-morpholinyl)éthyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD02366959
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 2-ethyl-3-methyl-1-[[2-(4-morpholinyl)ethyl]amino]- [ACD/Index Name]
12-ethyl-11-methyl-13-{[2-(morpholin-4-yl)ethyl]amino}-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
2-ET-3-ME-1-((2(4-MORPHOLINYL)ET)AMINO)PYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
2-ethyl-3-methyl-1-((2-morpholinoethyl)amino)benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-Ethyl-3-methyl-1-(2-morpholin-4-yl-ethylamino)-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-ethyl-3-methyl-1-(2-morpholin-4-ylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08138866 [DBID]

    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: 1.655
    Molar Refractivity: 106.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 3.08
    ACD/KOC (pH 5.5): 25.60
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 115.49
    ACD/KOC (pH 7.4): 960.27
    Polar Surface Area: 66 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 289.0±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-012  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  0.5681
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.75 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 :   1.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -17.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2045
   Biowin2 (Non-Linear Model)     :   0.0196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7655  (months      )
   Biowin4 (Primary Survey Model) :   2.7150  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3418
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1568
 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):  6.73E-008 Pa (5.05E-010 mm Hg)
  Log Koa (Koawin est  ): 21.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.6 
       Octanol/air (Koa) model:  7.87E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.6720 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 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    :  1.642E+004
      Log Koc:  4.215 

 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 = 2.536 (BCF = 343.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.225E+015  hours   (3.844E+014 days)
    Half-Life from Model Lake : 1.006E+017  hours   (4.193E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       1.6e-009        1.39         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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