ChemSpider 2D Image | 2-Benzyl-1-{[2-(dimethylamino)ethyl]amino}-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile | C24H25N5

2-Benzyl-1-{[2-(dimethylamino)ethyl]amino}-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC24H25N5
  • Average mass383.489 Da
  • Monoisotopic mass383.210999 Da
  • ChemSpider ID856624

More details:






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

2-Benzyl-1-{[2-(dimethylamino)ethyl]amino}-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Benzyl-1-{[2-(dimethylamino)ethyl]amino}-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Benzyl-1-{[2-(diméthylamino)éthyl]amino}-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[[2-(dimethylamino)ethyl]amino]-3-methyl-2-(phenylmethyl)- [ACD/Index Name]
2-benzyl-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
2-benzyl-1-[2-(dimethylamino)ethylamino]-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile
305332-64-3 [RN]
4-{[2-(dimethylamino)ethyl]amino}-2-methyl-3-benzyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile

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

BIM-0035940.P001 [DBID]
CBMicro_036098 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 118.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 5.13
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 22.69
ACD/KOC (pH 7.4): 100.04
Polar Surface Area: 56 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 329.8±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-010 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):  0.0183
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22696 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 :   1.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -16.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6704
   Biowin2 (Non-Linear Model)     :   0.7370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7519  (months      )
   Biowin4 (Primary Survey Model) :   2.7007  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4403
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7580
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 22.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  3.62E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0604 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.603E+005
      Log Koc:  5.935 

 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 = 3.771 (BCF = 5898)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.072E+015  hours   (4.465E+013 days)
    Half-Life from Model Lake : 1.169E+016  hours   (4.871E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       3.78e-008       2.19         1000       
   Water     2.92            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  43.3            1.3e+004     0          
     Persistence Time: 4.89e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement