Found 1 result

Search term: CLPSAAPUJUVQPP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | U-90042 | C17H13ClN6O

U-90042

  • Molecular FormulaC17H13ClN6O
  • Average mass352.778 Da
  • Monoisotopic mass352.083923 Da
  • ChemSpider ID8104103

More details:

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

11-Chlor-5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydrodiimidazo[1,5-a:1',2'-c]chinazolin [German] [ACD/IUPAC Name]
11-Chloro-5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydrodiimidazo[1,5-a:1',2'-c]quinazoline [ACD/IUPAC Name]
11-Chloro-5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydrodiimidazo[1,5-a:1',2'-c]quinazoline [French] [ACD/IUPAC Name]
134516-99-7 [RN]
Diimidazo[1,5-a:1',2'-c]quinazoline, 11-chloro-5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro- [ACD/Index Name]
U 90042
U-90042 [Wiki]
11-Chloro-5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydrodiimidazo[1,5-a:1',2'-c]quinazoline
3-(11-chloro-2,3-dihydrodiimidazo[1,5-a:1',2'-c]quinazolin-5-yl)-5-cyclopropyl-1,2,4-oxadiazole
3-(14-Chloro-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      GABAA and A-rho Receptors Tocris Bioscience 2733
      GABAA receptor ligand Tocris Bioscience 2733
      GABAA receptor ligand that binds with comparable affinities to three receptor subtypes: ?1?2?2, ?3?2?2 and ?6?2?2 (Ki values are 7.8, 9.5 and 11.0 nM respectively). Potentiates GABA-induced chloride c urrents in ?6?2?2 receptors. Sedative/hypnotic compound. Tocris Bioscience 2733
      GABAA receptor ligand that binds with comparable affinities to three receptor subtypes: ?1?2?2, ?3?2?2 and ?6?2?2 (Ki values are 7.8, 9.5 and 11.0 nM respectively). Potentiates GABA-induced chloride currents in ?6?2?2 receptors. Sedative/hypnotic compound. Tocris Bioscience 2733
      GABAA receptor ligand that binds with comparable affinities to three receptor subtypes: alpha1beta2gamma2, alpha3beta2gamma2 and alpha6beta2gamma2 (Ki values are 7.8, 9.5 and 11.0 nM respectively). Potentiates GABA-induced chloride currents in alpha6beta2gamma2 receptors. Sedative/hypnotic compound. Tocris Bioscience 2733
      Ion Channels Tocris Bioscience 2733
      Ligand-gated Ion Channels Tocris Bioscience 2733

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

Density: 1.8±0.1 g/cm3
Boiling Point: 633.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.8±34.3 °C
Index of Refraction: 1.939
Molar Refractivity: 91.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 21.82
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.27
ACD/KOC (pH 7.4): 202.22
Polar Surface Area: 72 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 82.8±7.0 dyne/cm
Molar Volume: 191.4±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-011  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  1.075
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.49 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 :   1.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.202E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -10.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5229
   Biowin2 (Non-Linear Model)     :   0.0364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1715  (months      )
   Biowin4 (Primary Survey Model) :   3.1696  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2404
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0560
 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):  9.12E-007 Pa (6.84E-009 mm Hg)
  Log Koa (Koawin est  ): 14.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29 
       Octanol/air (Koa) model:  76.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.1259 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.215830 E-17 cm3/molecule-sec
      Half-Life =     0.517 Days (at 7E11 mol/cm3)
      Half-Life =     12.412 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9710
      Log Koc:  3.987 

 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 = 2.676 (BCF = 473.7)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.849E+008  hours   (2.437E+007 days)
    Half-Life from Model Lake : 6.381E+009  hours   (2.659E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00155         1.4          1000       
   Water     8.1             1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  6.04            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement