ChemSpider 2D Image | MFCD03694368 | C20H24N4

MFCD03694368

  • Molecular FormulaC20H24N4
  • Average mass320.431 Da
  • Monoisotopic mass320.200104 Da
  • ChemSpider ID615650

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

1-(ISOPENTYLAMINO)-3-PROPYLPYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
1-[(3-Methylbutyl)amino]-3-propylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-[(3-Methylbutyl)amino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-[(3-Méthylbutyl)amino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD03694368
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[(3-methylbutyl)amino]-3-propyl- [ACD/Index Name]
1-(3-Methyl-butylamino)-3-propyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-(3-methylbutylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-(isopentylamino)-3-propylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
13-[(3-methylbutyl)amino]-11-propyl-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

ZINC00091859 [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: 1.612
    Molar Refractivity: 98.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 680.54
    ACD/KOC (pH 5.5): 2850.24
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1687.87
    ACD/KOC (pH 7.4): 7069.10
    Polar Surface Area: 53 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 283.4±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.0007066
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.862E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -11.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7229
   Biowin2 (Non-Linear Model)     :   0.8548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1989  (months      )
   Biowin4 (Primary Survey Model) :   3.1433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2430
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3673
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 18.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  3.23E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1601 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+005
      Log Koc:  5.007 

 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 = 4.480 (BCF = 3.018e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.049E+010  hours   (4.371E+008 days)
    Half-Life from Model Lake : 1.144E+011  hours   (4.769E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       2.2e-005        8.8          1000       
   Water     1.42            1.44e+003    1000       
   Soil      43.9            2.88e+003    1000       
   Sediment  54.7            1.3e+004     0          
     Persistence Time: 6e+003 hr

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