ChemSpider 2D Image | 3-Methyl-1-{[4-(octyloxy)phenyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile | C27H30N4O

3-Methyl-1-{[4-(octyloxy)phenyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC27H30N4O
  • Average mass426.553 Da
  • Monoisotopic mass426.241974 Da
  • ChemSpider ID3477755

More details:

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

3-Methyl-1-{[4-(octyloxy)phenyl]amino}pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Methyl-1-{[4-(octyloxy)phenyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
3-Méthyl-1-{[4-(octyloxy)phényl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-1-[[4-(octyloxy)phenyl]amino]- [ACD/Index Name]
2-methyl-4-[(4-octyloxyphenyl)amino]-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
3-Methyl-1-(4-octyloxy-phenylamino)-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile

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: 1.610
Molar Refractivity: 129.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 6.99
ACD/BCF (pH 5.5): 118547.95
ACD/KOC (pH 5.5): 147104.81
ACD/LogD (pH 7.4): 7.01
ACD/BCF (pH 7.4): 124220.28
ACD/KOC (pH 7.4): 154143.55
Polar Surface Area: 62 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 374.6±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) =  9.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-014  (Modified Grain method)
    Subcooled liquid VP: 1.43E-011 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):  1.679e-006
       log Kow used: 9.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7098e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.126E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.04  (KowWin est)
  Log Kaw used:  -13.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9127
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2046  (months      )
   Biowin4 (Primary Survey Model) :   3.3364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0140
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7097
 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):  1.91E-009 Pa (1.43E-011 mm Hg)
  Log Koa (Koawin est  ): 22.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+003 
       Octanol/air (Koa) model:  3.34E+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 = 167.5390 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.766 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    :  7.373E+005
      Log Koc:  5.868 

 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 = 0.515 (BCF = 3.271)
       log Kow used: 9.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.138E+011  hours   (2.558E+010 days)
    Half-Life from Model Lake : 6.696E+012  hours   (2.79E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.000493        1.53         1000       
   Water     1.16            1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 6.18e+003 hr

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