ChemSpider 2D Image | 9-(1H-Benzimidazol-1-yl)-2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline | C24H21N5

9-(1H-Benzimidazol-1-yl)-2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

  • Molecular FormulaC24H21N5
  • Average mass379.457 Da
  • Monoisotopic mass379.179688 Da
  • ChemSpider ID1443224

More details:

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

9-(1H-Benzimidazol-1-yl)-2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]chinazolin [German] [ACD/IUPAC Name]
9-(1H-Benzimidazol-1-yl)-2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline [ACD/IUPAC Name]
9-(1H-Benzimidazol-1-yl)-2-méthyl-3-phényl-5,6,7,8-tétrahydropyrazolo[5,1-b]quinazoline [French] [ACD/IUPAC Name]
Pyrazolo[5,1-b]quinazoline, 9-(1H-benzimidazol-1-yl)-5,6,7,8-tetrahydro-2-methyl-3-phenyl- [ACD/Index Name]
896847-74-8 [RN]
9-(benzimidazol-1-yl)-2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
9-Benzoimidazol-1-yl-2-methyl-3-phenyl-5,6,7,8-tetrahydro-pyrazolo[5,1-b]quinazoline

    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: 1.747
    Molar Refractivity: 114.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2571.31
    ACD/KOC (pH 5.5): 9602.90
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2575.07
    ACD/KOC (pH 7.4): 9616.93
    Polar Surface Area: 48 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 282.5±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-014  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  0.002319
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.615E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -14.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8590
   Biowin2 (Non-Linear Model)     :   0.7596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1581  (months      )
   Biowin4 (Primary Survey Model) :   3.0996  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3651
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7554
 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):  4.36E-009 Pa (3.27E-011 mm Hg)
  Log Koa (Koawin est  ): 20.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  688 
       Octanol/air (Koa) model:  3.45E+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 = 208.6471 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 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    :  2.173E+005
      Log Koc:  5.337 

 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 = 3.932 (BCF = 8551)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.267E+012  hours   (2.611E+011 days)
    Half-Life from Model Lake : 6.836E+013  hours   (2.848E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       2.36e-005       1.23         1000       
   Water     2.35            1.44e+003    1000       
   Soil      50              2.88e+003    1000       
   Sediment  47.7            1.3e+004     0          
     Persistence Time: 5.26e+003 hr

    Click to predict properties on the Chemicalize site


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