ChemSpider 2D Image | N-{4-[(4-Cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl}acetamide | C23H21N5O

N-{4-[(4-Cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl}acetamide

  • Molecular FormulaC23H21N5O
  • Average mass383.446 Da
  • Monoisotopic mass383.174622 Da
  • ChemSpider ID856140

More details:

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

Acetamide, N-[4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]- [ACD/Index Name]
N-{4-[(4-Cyan-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(4-Cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(4-Cyano-2-éthyl-3-méthylpyrido[1,2-a]benzimidazol-1-yl)amino]phényl}acétamide [French] [ACD/IUPAC Name]
305333-49-7 [RN]
N-[4-({10-cyano-12-ethyl-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl}amino)phenyl]acetamide
N-[4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]acetamide
N-{4-[(4-cyano-2-ethyl-3-methyl-10-hydropyridino[1,6-a]benzimidazolyl)amino]phenyl}acetamide

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

BAS 00653574 [DBID]
EU-0071646 [DBID]
ZINC00638208 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.668
    Molar Refractivity: 113.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 277.83
    ACD/KOC (pH 5.5): 1886.54
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 313.70
    ACD/KOC (pH 7.4): 2130.15
    Polar Surface Area: 82 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 49.0±7.0 dyne/cm
    Molar Volume: 305.0±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-015  (Modified Grain method)
    Subcooled liquid VP: 1.43E-012 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):  0.003865
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.154E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -18.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9577
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9305  (months      )
   Biowin4 (Primary Survey Model) :   3.1893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3357
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4258
 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-010 Pa (1.43E-012 mm Hg)
  Log Koa (Koawin est  ): 23.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+004 
       Octanol/air (Koa) model:  2.05E+011 
   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 = 117.3880 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 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    :  6.412E+004
      Log Koc:  4.807 

 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 = 3.471 (BCF = 2958)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.489E+017  hours   (6.204E+015 days)
    Half-Life from Model Lake : 1.624E+018  hours   (6.768E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       3.33e-008       2.19         1000       
   Water     4.39            1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  32.2            1.3e+004     0          
     Persistence Time: 4.14e+003 hr

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