ChemSpider 2D Image | TCMDC-125729 | C19H22N4

TCMDC-125729

  • Molecular FormulaC19H22N4
  • Average mass306.405 Da
  • Monoisotopic mass306.184448 Da
  • ChemSpider ID2368076

More details:

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

1-(Butylamino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-(Butylamino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-(Butylamino)-2-éthyl-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
1-Butylamino-2-ethyl-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-(butylamino)-2-ethyl-3-methyl- [ACD/Index Name]
TCMDC-125729
13-(butylamino)-12-ethyl-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
305333-59-9 [RN]
4-(butylamino)-3-ethyl-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile

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

BAS 00653140 [DBID]
ZINC04034004 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.384975076 GlaxoSmithKline Malaria Set

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: 1.620
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 518.23
ACD/KOC (pH 5.5): 2519.57
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1005.68
ACD/KOC (pH 7.4): 4889.55
Polar Surface Area: 53 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 267.3±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  0.00174
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.684E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -11.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8927
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1178
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7159
 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):  2.32E-006 Pa (1.74E-008 mm Hg)
  Log Koa (Koawin est  ): 17.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  2.25E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8981 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.017E+004
      Log Koc:  4.779 

 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 = 4.201 (BCF = 1.59e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.637E+010  hours   (6.821E+008 days)
    Half-Life from Model Lake : 1.786E+011  hours   (7.442E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       1.69e-005       7.15         1000       
   Water     2.38            900          1000       
   Soil      44.2            1.8e+003     1000       
   Sediment  53.4            8.1e+003     0          
     Persistence Time: 3.72e+003 hr

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