ChemSpider 2D Image | MFCD03666945 | C21H27N5

MFCD03666945

  • Molecular FormulaC21H27N5
  • Average mass349.473 Da
  • Monoisotopic mass349.226654 Da
  • ChemSpider ID2837488

More details:

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

2-Butyl-1-{[2-(dimethylamino)ethyl]amino}-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Butyl-1-{[2-(dimethylamino)ethyl]amino}-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Butyl-1-{[2-(diméthylamino)éthyl]amino}-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD03666945
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 2-butyl-1-[[2-(dimethylamino)ethyl]amino]-3-methyl- [ACD/Index Name]
2-BU-1((2-(DIMETHYLAMINO)ET)AMINO)3-ME-PYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
2-Butyl-1-(2-dimethylamino-ethylamino)-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-butyl-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
611197-94-5 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.607
    Molar Refractivity: 106.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.83
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 10.01
    ACD/KOC (pH 7.4): 55.96
    Polar Surface Area: 56 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 41.6±7.0 dyne/cm
    Molar Volume: 309.3±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-011  (Modified Grain method)
    Subcooled liquid VP: 2.3E-009 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):  0.04678
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.379 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 :   3.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -14.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6669
   Biowin2 (Non-Linear Model)     :   0.8261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1034  (months      )
   Biowin4 (Primary Survey Model) :   3.0139  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2809
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8444
 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):  3.07E-007 Pa (2.3E-009 mm Hg)
  Log Koa (Koawin est  ): 20.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78 
       Octanol/air (Koa) model:  7.19E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1593 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.342E+005
      Log Koc:  5.128 

 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 = 3.590 (BCF = 3892)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.531E+013  hours   (1.471E+012 days)
    Half-Life from Model Lake : 3.852E+014  hours   (1.605E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       5.67e-008       2.23         1000       
   Water     3.77            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  36.8            1.3e+004     0          
     Persistence Time: 4.43e+003 hr

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