ChemSpider 2D Image | MFCD01066363 | C25H26N4O2

MFCD01066363

  • Molecular FormulaC25H26N4O2
  • Average mass414.500 Da
  • Monoisotopic mass414.205566 Da
  • ChemSpider ID854488

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

1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-2-éthyl-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD01066363
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-ethyl-3-methyl- [ACD/Index Name]
1-((3,4-dimethoxyphenethyl)amino)-2-ethyl-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-([2-(3,4-DIMETHOXYPHENYL)ETHYL]AMINO)-2-ETHYL-3-METHYLPYRIDO[1,2-A]BENZIMIDAZOLE-4-CARBONITRILE
1-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-2-ethyl-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
13-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-12-ethyl-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/37079020 [DBID]
BAS 00653147 [DBID]
EU-0079437 [DBID]
ZINC00633591 [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: 1.618
    Molar Refractivity: 121.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 688.79
    ACD/KOC (pH 5.5): 2658.32
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2228.05
    ACD/KOC (pH 7.4): 8598.96
    Polar Surface Area: 72 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 43.1±7.0 dyne/cm
    Molar Volume: 347.2±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-014  (Modified Grain method)
    Subcooled liquid VP: 2.8E-011 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):  0.0001855
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.829E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -15.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0513
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7250  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1784
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5818
 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):  3.73E-009 Pa (2.8E-011 mm Hg)
  Log Koa (Koawin est  ): 22.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  804 
       Octanol/air (Koa) model:  3.3E+009 
   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 =  82.1980 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.561 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    :  3.68E+005
      Log Koc:  5.566 

 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 = 4.487 (BCF = 3.068e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+014  hours   (4.967E+012 days)
    Half-Life from Model Lake :   1.3E+015  hours   (5.418E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       5.52e-007       3.12         1000       
   Water     0.716           4.32e+003    1000       
   Soil      54.3            8.64e+003    1000       
   Sediment  45              3.89e+004    0          
     Persistence Time: 1.45e+004 hr

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