ChemSpider 2D Image | 1H-Benzimidazol-5-yl(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methanone | C19H15FN4O

1H-Benzimidazol-5-yl(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methanone

  • Molecular FormulaC19H15FN4O
  • Average mass334.347 Da
  • Monoisotopic mass334.122986 Da
  • ChemSpider ID21358282

More details:

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

1H-Benzimidazol-5-yl(8-fluor-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methanon [German] [ACD/IUPAC Name]
1H-Benzimidazol-5-yl(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methanone [ACD/IUPAC Name]
1H-Benzimidazol-5-yl(8-fluoro-1,3,4,5-tétrahydro-2H-pyrido[4,3-b]indol-2-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, 1H-benzimidazol-6-yl(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)- [ACD/Index Name]
(3H-Benzoimidazol-5-yl)-(8-fluoro-1,3,4,5-tetrahydro-pyrido[4,3-b]indol-2-yl)-methanone
1010916-67-2 [RN]
1H-benzimidazol-6-yl(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methanone
2-(1H-benzimidazol-5-ylcarbonyl)-8-fluoro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
3H-benzimidazol-5-yl-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 686.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 368.9±31.5 °C
    Index of Refraction: 1.771
    Molar Refractivity: 94.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 23.08
    ACD/KOC (pH 5.5): 309.86
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.45
    ACD/KOC (pH 7.4): 382.02
    Polar Surface Area: 65 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 77.9±3.0 dyne/cm
    Molar Volume: 226.6±3.0 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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-013  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  5.597
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -15.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0432
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9243  (months      )
   Biowin4 (Primary Survey Model) :   3.5157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1727
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6489
 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):  7.11E-009 Pa (5.33E-011 mm Hg)
  Log Koa (Koawin est  ): 18.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  422 
       Octanol/air (Koa) model:  2.57E+005 
   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 = 224.6884 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 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    :  4.896E+004
      Log Koc:  4.690 

 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 = 1.129 (BCF = 13.45)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.957E+014  hours   (8.155E+012 days)
    Half-Life from Model Lake : 2.135E+015  hours   (8.896E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       9.97e-007       1.14         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


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