ChemSpider 2D Image | 1-{[3-(Dimethylamino)propyl]amino}-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile | C21H27N5

1-{[3-(Dimethylamino)propyl]amino}-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC21H27N5
  • Average mass349.473 Da
  • Monoisotopic mass349.226654 Da
  • ChemSpider ID2411059

More details:






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

1-{[3-(Dimethylamino)propyl]amino}-3-methyl-2-propylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-{[3-(Dimethylamino)propyl]amino}-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-{[3-(Diméthylamino)propyl]amino}-3-méthyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[[3-(dimethylamino)propyl]amino]-3-methyl-2-propyl- [ACD/Index Name]
1-((3-(dimethylamino)propyl)amino)-3-methyl-2-propylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-(3-Dimethylamino-propylamino)-3-methyl-2-propyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-[3-(dimethylamino)propylamino]-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
4-{[3-(dimethylamino)propyl]amino}-2-methyl-3-propyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
861111-39-9 [RN]
c21h27n5

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

BAS 09896456 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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: 4.06
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 3.18
ACD/KOC (pH 7.4): 19.91
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)         :   0.5585
   Biowin2 (Non-Linear Model)     :   0.4291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8050  (months      )
   Biowin4 (Primary Survey Model) :   2.7449  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2809
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5266
 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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