ChemSpider 2D Image | 8-Chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide | C18H12ClFN4O

8-Chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

  • Molecular FormulaC18H12ClFN4O
  • Average mass354.766 Da
  • Monoisotopic mass354.068359 Da
  • ChemSpider ID10539673

More details:






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

4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide, 8-chloro-6-(2-fluorophenyl)- [ACD/Index Name]
8-Chlor-6-(2-fluorphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-carboxamid [German] [ACD/IUPAC Name]
8-Chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide [ACD/IUPAC Name]
8-Chloro-6-(2-fluorophényl)-4H-imidazo[1,5-a][1,4]benzodiazépine-3-carboxamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 574.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 301.1±30.1 °C
Index of Refraction: 1.719
Molar Refractivity: 92.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.61
ACD/KOC (pH 5.5): 225.57
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.62
ACD/KOC (pH 7.4): 225.70
Polar Surface Area: 73 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 234.7±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-012  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  0.8797
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.057E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -15.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2036
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1831
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9048
 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):  4.59E-008 Pa (3.44E-010 mm Hg)
  Log Koa (Koawin est  ): 18.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.4 
       Octanol/air (Koa) model:  8.53E+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 =  48.0047 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.674 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    :  7.415E+004
      Log Koc:  4.870 

 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 = 1.742 (BCF = 55.26)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+014  hours   (4.418E+012 days)
    Half-Life from Model Lake : 1.157E+015  hours   (4.82E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       8.75e-008       5.35         1000       
   Water     5.91            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.259           3.89e+004    0          
     Persistence Time: 6.95e+003 hr




                    

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