ChemSpider 2D Image | 3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one | C17H15N5O2

3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID114548

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

3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-on [German] [ACD/IUPAC Name]
3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one [ACD/IUPAC Name]
3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-5-méthyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazépin-6-one [French] [ACD/IUPAC Name]
6H-Imidazo(1,5-a)(1,4)benzodiazepin-6-one, 3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4,5-dihydro-5-methyl-
6H-Imidazo[1,5-a][1,4]benzodiazepin-6-one, 3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4,5-dihydro-5-methyl- [ACD/Index Name]
106447-61-4 [RN]
3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-5,6-dihydro-5-methyl-6-oxo-4H-imidazo(1,5a)(1,4)benzodiazepine
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
6H-IMIDAZO[1,5-A][1,4]BENZODIAZEPIN-6-ONE,3-(5-CYCLOPROPYL-1,2,4-OXADIAZOL-3-YL)-4,5-DIHYDRO-5-METHYL-
Comeib
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FG 8119 [DBID]
FG-8119 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 621.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 329.4±34.3 °C
    Index of Refraction: 1.810
    Molar Refractivity: 87.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.90
    ACD/KOC (pH 5.5): 108.61
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.90
    ACD/KOC (pH 7.4): 108.61
    Polar Surface Area: 77 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 68.3±7.0 dyne/cm
    Molar Volume: 202.3±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-009 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):  51.33
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  433.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.519E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -15.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8594
   Biowin2 (Non-Linear Model)     :   0.8474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1017
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6172
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 17.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  4.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9231 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2999
      Log Koc:  3.477 

 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 = 0.331 (BCF = 2.142)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.696E+014  hours   (1.54E+013 days)
    Half-Life from Model Lake : 4.031E+015  hours   (1.68E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.68e-008       4.43         1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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