ChemSpider 2D Image | FG-8205 | C17H16ClN5O2

FG-8205

  • Molecular FormulaC17H16ClN5O2
  • Average mass357.794 Da
  • Monoisotopic mass357.099243 Da
  • ChemSpider ID114837

More details:






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

122384-14-9 [RN]
6H-Imidazo(1,5-a)(1,4)benzodiazepin-6-one, 7-chloro-4,5-dihydro-5-methyl-3-(5-(1-methylethyl)-1,2,4-oxadiazol-3-yl)-
6H-Imidazo[1,5-a][1,4]benzodiazepin-6-one, 7-chloro-4,5-dihydro-5-methyl-3-[5-(1-methylethyl)-1,2,4-oxadiazol-3-yl]- [ACD/Index Name]
7-Chlor-3-(5-isopropyl-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]
7-Chloro-3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one [ACD/IUPAC Name]
7-Chloro-3-(5-isopropyl-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]
7-chloro-5-methyl-3-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one
7V0I080855
FG-8205 [Wiki]
6H-Imidazo[1,5-a][1,4]benzodiazepin-6-one,7-chloro-4,5-dihydro-5-methyl-3-[5-(1-methylethyl)-1,2,4-oxadiazol-3-yl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FG 8205 [DBID]
L 663581 [DBID]
L-663581 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 624.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.3±34.3 °C
Index of Refraction: 1.719
Molar Refractivity: 94.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.19
ACD/KOC (pH 5.5): 389.47
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.19
ACD/KOC (pH 7.4): 389.47
Polar Surface Area: 77 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 238.4±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-012  (Modified Grain method)
    Subcooled liquid VP: 7.28E-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):  7.002
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -15.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6596
   Biowin2 (Non-Linear Model)     :   0.3059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0728  (months      )
   Biowin4 (Primary Survey Model) :   3.3031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2509
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8432
 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):  9.71E-008 Pa (7.28E-010 mm Hg)
  Log Koa (Koawin est  ): 17.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.9 
       Octanol/air (Koa) model:  1.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1668 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.169 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    :  4067
      Log Koc:  3.609 

 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 = 0.914 (BCF = 8.196)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.317E+014  hours   (9.654E+012 days)
    Half-Life from Model Lake : 2.528E+015  hours   (1.053E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       6.44e-008       4.34         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr




                    

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