ChemSpider 2D Image | 6-Chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-isopropylimidazo[1,5-a]quinoxalin-4(5H)-one | C18H16ClN5O2

6-Chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-isopropylimidazo[1,5-a]quinoxalin-4(5H)-one

  • Molecular FormulaC18H16ClN5O2
  • Average mass369.805 Da
  • Monoisotopic mass369.099243 Da
  • ChemSpider ID115200

More details:

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

6-Chlor-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-isopropylimidazo[1,5-a]chinoxalin-4(5H)-on [German] [ACD/IUPAC Name]
6-Chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-(1-methylethyl)imidazo(1,5-a)quinoxalin-4(5H)-one
6-Chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-isopropylimidazo[1,5-a]quinoxalin-4(5H)-one [ACD/IUPAC Name]
6-Chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-isopropylimidazo[1,5-a]quinoxalin-4(5H)-one [French] [ACD/IUPAC Name]
Imidazo(1,5-a)quinoxalin-4(5H)-one, 6-chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-(1-methylethyl)-
Imidazo[1,5-a]quinoxalin-4(5H)-one, 6-chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-(1-methylethyl)- [ACD/Index Name]
124423-85-4 [RN]
6-CHLORO-3-(5-CYCLOPROPYL-1,2,4-OXADIAZOL-3-YL)-5-(ISOPROPYL)IMIDAZO[1,5-A]QUINOXALIN-4(5H)-ONE
6-CHLORO-3-(5-CYCLOPROPYL-1,2,4-OXADIAZOL-3-YL)-5-(PROPAN-2-YL)-4H,5H-IMIDAZO[1,5-A]QUINOXALIN-4-ONE
6-CHLORO-3-(5-CYCLOPROPYL-1,2,4-OXADIAZOL-3-YL)-5-ISOPROPYLIMIDAZO[1,5-A]QUINOXALIN-4-ONE

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

U 79098 [DBID]
U-79098 [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: 628.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 333.9±34.3 °C
Index of Refraction: 1.793
Molar Refractivity: 96.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 74.00
ACD/KOC (pH 5.5): 757.89
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 74.00
ACD/KOC (pH 7.4): 757.89
Polar Surface Area: 77 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 64.0±7.0 dyne/cm
Molar Volume: 226.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-012  (Modified Grain method)
    Subcooled liquid VP: 7.38E-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):  10.85
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.361 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.511E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -12.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7249
   Biowin2 (Non-Linear Model)     :   0.3043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0797  (months      )
   Biowin4 (Primary Survey Model) :   3.3505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2537
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7088
 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):  9.84E-008 Pa (7.38E-010 mm Hg)
  Log Koa (Koawin est  ): 15.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.5 
       Octanol/air (Koa) model:  391 
   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 = 102.5424 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.252 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.564960 E-17 cm3/molecule-sec
      Half-Life =     0.732 Days (at 7E11 mol/cm3)
      Half-Life =     17.575 Hrs
   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    :  5076
      Log Koc:  3.706 

 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 = 1.677 (BCF = 47.52)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.957E+010  hours   (2.482E+009 days)
    Half-Life from Model Lake : 6.499E+011  hours   (2.708E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.000183        2.19         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.321           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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