ChemSpider 2D Image | 1-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-7,8-difluoro-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile | C24H18F2N6O

1-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-7,8-difluoro-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC24H18F2N6O
  • Average mass444.436 Da
  • Monoisotopic mass444.151001 Da
  • ChemSpider ID1240987

More details:

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

1-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-7,8-difluor-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-7,8-difluoro-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-[(1,5-Diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)amino]-7,8-difluoro-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)amino]-7,8-difluoro-3-methyl- [ACD/Index Name]
1-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylamino)-7,8-difluoro-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
4-[(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))amino]-7,8-difluoro-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile

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

A3637/0154332 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 120.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.46
ACD/KOC (pH 5.5): 465.39
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.50
ACD/KOC (pH 7.4): 465.89
Polar Surface Area: 77 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 315.0±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-015  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.005206
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -18.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8280
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1330  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5533
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5179
 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):  1.68E-010 Pa (1.26E-012 mm Hg)
  Log Koa (Koawin est  ): 23.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+004 
       Octanol/air (Koa) model:  4.24E+010 
   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 =  32.9766 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.892 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  2.413E+005
      Log Koc:  5.383 

 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 = 3.012 (BCF = 1028)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.317E+017  hours   (5.489E+015 days)
    Half-Life from Model Lake : 1.437E+018  hours   (5.988E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       2.12e-008       5.89         1000       
   Water     3.18            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  10.3            3.89e+004    0          
     Persistence Time: 9.07e+003 hr

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