ChemSpider 2D Image | MFCD01032311 | C20H15ClN4

MFCD01032311

  • Molecular FormulaC20H15ClN4
  • Average mass346.813 Da
  • Monoisotopic mass346.098511 Da
  • ChemSpider ID612864

More details:

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

1-(3-chloro-4-methylanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-[(3-Chlor-4-methylphenyl)amino]-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-[(3-Chloro-4-methylphenyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-[(3-Chloro-4-méthylphényl)amino]-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD01032311
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[(3-chloro-4-methylphenyl)amino]-3-methyl- [ACD/Index Name]
1-(3-CL-4-ME-PHENYLAMINO)-3-ME-BENZO(4,5)IMIDAZO(1,2-A)PYRIDINE-4-CARBONITRILE
305334-71-8 [RN]
4-[(3-chloro-4-methylphenyl)amino]-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
AC1LDXM9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37005049 [DBID]
BAS 00553363 [DBID]
NCGC00099867-01 [DBID]
ZINC00085668 [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: 1.685
    Molar Refractivity: 100.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3880.53
    ACD/KOC (pH 5.5): 12823.96
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 3958.92
    ACD/KOC (pH 7.4): 13083.00
    Polar Surface Area: 53 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 265.0±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-012  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.0005045
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.771E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -12.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5826
   Biowin2 (Non-Linear Model)     :   0.4899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8591  (months      )
   Biowin4 (Primary Survey Model) :   2.8714  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2509
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3510
 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):  1.67E-007 Pa (1.25E-009 mm Hg)
  Log Koa (Koawin est  ): 19.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18 
       Octanol/air (Koa) model:  8.2E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.2875 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.82E+004
      Log Koc:  4.582 

 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 = 4.469 (BCF = 2.948e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.908E+011  hours   (1.211E+010 days)
    Half-Life from Model Lake : 3.172E+012  hours   (1.322E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       9.61e-006       1.72         1000       
   Water     1.43            1.44e+003    1000       
   Soil      43.9            2.88e+003    1000       
   Sediment  54.6            1.3e+004     0          
     Persistence Time: 5.99e+003 hr

    Click to predict properties on the Chemicalize site


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