Found 99 results

Search term: MF = 'C_{24}H_{23}ClN_{4}'
ChemSpider 2D Image | MFCD03295618 | C24H23ClN4

MFCD03295618

  • Molecular FormulaC24H23ClN4
  • Average mass402.919 Da
  • Monoisotopic mass402.161133 Da
  • ChemSpider ID1292635

More details:

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

1-(4-chloroanilino)-2-isopentyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-[(4-Chlorophenyl)amino]-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-[(4-Chlorophényl)amino]-3-méthyl-2-(3-méthylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
1-[(4-Chlorphenyl)amino]-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
MFCD03295618
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[(4-chlorophenyl)amino]-3-methyl-2-(3-methylbutyl)- [ACD/Index Name]
1-(4-chloroanilino)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
1-(4-Chloro-phenylamino)-3-methyl-2-(3-methyl-butyl)-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-(4-CL-ANILINO)-2-ISOPENTYL-3-METHYLPYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
4-[(4-chlorophenyl)amino]-2-methyl-3-(3-methylbutyl)-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04674118 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.645
    Molar Refractivity: 119.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.13
    ACD/LogD (pH 5.5): 5.83
    ACD/BCF (pH 5.5): 14522.56
    ACD/KOC (pH 5.5): 29652.20
    ACD/LogD (pH 7.4): 6.00
    ACD/BCF (pH 7.4): 21420.41
    ACD/KOC (pH 7.4): 43736.24
    Polar Surface Area: 53 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 328.4±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) =  8.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  9.081e-006
       log Kow used: 8.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.119E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.35  (KowWin est)
  Log Kaw used:  -12.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5559
   Biowin2 (Non-Linear Model)     :   0.3021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7351  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7904  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5154
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4000
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 20.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  1.15E+008 
   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 =  87.5916 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.465 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    :  3.963E+005
      Log Koc:  5.598 

 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 = 2.954 (BCF = 900.2)
       log Kow used: 8.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.004E+011  hours   (4.185E+009 days)
    Half-Life from Model Lake : 1.096E+012  hours   (4.566E+010 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       0.000137        2.93         1000       
   Water     0.591           4.32e+003    1000       
   Soil      52.5            8.64e+003    1000       
   Sediment  46.9            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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