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Search term: MF = 'C_{19}H_{20}N_{4}'
ChemSpider 2D Image | MFCD03552032 | C19H20N4

MFCD03552032

  • Molecular FormulaC19H20N4
  • Average mass304.389 Da
  • Monoisotopic mass304.168793 Da
  • ChemSpider ID822737

More details:

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

3-ISOPROPYL-1-(1-PYRROLIDINYL)PYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
3-isopropyl-1-(1-pyrrolidinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
3-Isopropyl-1-(pyrrolidin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
MFCD03552032
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-(1-methylethyl)-1-(1-pyrrolidinyl)-
11-(propan-2-yl)-13-(pyrrolidin-1-yl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
2-(methylethyl)-4-pyrrolidinyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
3-(propan-2-yl)-1-(pyrrolidin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
3-isopropyl-1-(pyrrolidin-1-yl)benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
3-Isopropyl-1-pyrrolidin-1-yl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00544786 [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: 1.676
    Molar Refractivity: 92.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 73.38
    ACD/KOC (pH 5.5): 442.98
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 444.13
    ACD/KOC (pH 7.4): 2681.15
    Polar Surface Area: 44 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 245.7±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-010  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  0.007605
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.448E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -10.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7590
   Biowin2 (Non-Linear Model)     :   0.8435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1145  (months      )
   Biowin4 (Primary Survey Model) :   2.9868  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0956
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4365
 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):  3.63E-006 Pa (2.72E-008 mm Hg)
  Log Koa (Koawin est  ): 16.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1380 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.409E+004
      Log Koc:  4.644 

 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 = 3.634 (BCF = 4310)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.995E+009  hours   (8.313E+007 days)
    Half-Life from Model Lake : 2.176E+010  hours   (9.069E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       7.15e-005       6.56         1000       
   Water     3.54            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  38.6            1.3e+004     0          
     Persistence Time: 4.54e+003 hr

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