ChemSpider 2D Image | 1-(sec-Butylamino)-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile | C19H22N4

1-(sec-Butylamino)-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC19H22N4
  • Average mass306.405 Da
  • Monoisotopic mass306.184448 Da
  • ChemSpider ID3473135

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

1-(sec-Butylamino)-3-isopropylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-(sec-Butylamino)-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-(sec-Butylamino)-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-(1-methylethyl)-1-[(1-methylpropyl)amino]- [ACD/Index Name]
1-(butan-2-ylamino)-3-(propan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
1-(butan-2-ylamino)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-(sec-butylamino)-3-isopropylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-[[(2R)-butan-2-yl]amino]-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-sec-Butylamino-3-isopropyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-(methylethyl)-4-[(methylpropyl)amino]-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41980394 [DBID]

    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: 1.621
    Molar Refractivity: 93.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 380.58
    ACD/KOC (pH 5.5): 1981.20
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 789.38
    ACD/KOC (pH 7.4): 4109.31
    Polar Surface Area: 53 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 41.0±7.0 dyne/cm
    Molar Volume: 266.4±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-010  (Modified Grain method)
    Subcooled liquid VP: 3.93E-008 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):  0.002594
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.683E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -11.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7296
   Biowin2 (Non-Linear Model)     :   0.8778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2299  (months      )
   Biowin4 (Primary Survey Model) :   3.1635  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2538
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4584
 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):  5.24E-006 Pa (3.93E-008 mm Hg)
  Log Koa (Koawin est  ): 17.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  1.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4839 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.941E+004
      Log Koc:  4.694 

 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 = 4.045 (BCF = 1.109e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+010  hours   (5.671E+008 days)
    Half-Life from Model Lake : 1.485E+011  hours   (6.187E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       6.05e-006       6.85         1000       
   Water     2.06            1.44e+003    1000       
   Soil      48.1            2.88e+003    1000       
   Sediment  49.8            1.3e+004     0          
     Persistence Time: 5.47e+003 hr

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