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ChemSpider 2D Image | MFCD02366846 | C24H22N4

MFCD02366846

  • Molecular FormulaC24H22N4
  • Average mass366.458 Da
  • Monoisotopic mass366.184448 Da
  • ChemSpider ID4281319

More details:

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

1-(CYCLOHEXYLAMINO)-3-PHENYLPYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
1-(Cyclohexylamino)-3-phenylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-(Cyclohexylamino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-(Cyclohexylamino)-3-phénylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD02366846
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-(cyclohexylamino)-3-phenyl- [ACD/Index Name]
4-(cyclohexylamino)-2-phenyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
459791-93-6 [RN]

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: 1.693
Molar Refractivity: 112.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2533.99
ACD/KOC (pH 5.5): 9066.45
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2987.46
ACD/KOC (pH 7.4): 10688.92
Polar Surface Area: 53 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 293.2±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) =  7.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-013  (Modified Grain method)
    Subcooled liquid VP: 7.55E-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):  0.0001119
       log Kow used: 7.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0092932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.006E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.34  (KowWin est)
  Log Kaw used:  -13.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7744
   Biowin2 (Non-Linear Model)     :   0.9122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1940  (months      )
   Biowin4 (Primary Survey Model) :   3.1503  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2709
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7385
 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):  1.01E-008 Pa (7.55E-011 mm Hg)
  Log Koa (Koawin est  ): 20.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  298 
       Octanol/air (Koa) model:  5.69E+007 
   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 =  44.4616 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.887 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    :  3E+005
      Log Koc:  5.477 

 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 = 4.344 (BCF = 2.208e+004)
       log Kow used: 7.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.852E+011  hours   (2.022E+010 days)
    Half-Life from Model Lake : 5.293E+012  hours   (2.205E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.000106        5.77         1000       
   Water     1.22            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 6.18e+003 hr

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