ChemSpider 2D Image | CAY10550 | C15H11N3O3

CAY10550

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID2031612

More details:

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

3-(4-nitrophenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
34320-83-7 [RN]
3H-Pyrazol-3-one, 2,4-dihydro-5-(4-nitrophenyl)-2-phenyl- [ACD/Index Name]
5-(4-Nitrophenyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
5-(4-Nitrophenyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
5-(4-Nitrophényl)-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
CAY10550
TCS PrP Inhibitor 13
[34320-83-7] [RN]
2,?4-?DIHYDRO-?5-?(4-?NITROPHENYL)-?2-?PHENYL-?3H-?PYRAZOL-?3-?ONE
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Antiprion agent. Potently inhibits protease-resistant prion protein (PrP-res) accumulation in two types of prion-infected mouse neuroblastoma (N2a) cell lines (IC50 = 3 nM). Tocris Bioscience 3238
      Antiprion agent. Potently inhibits protease-resistant prion protein (PrP-res) accumulation in two types of prion-infected mouse neuroblastoma (N2a) cell lines (IC50 = 3 nM). Also reduces PrP expression and decreases proliferation and survival in schwannoma cell lines. Tocris Bioscience 3238
      Antiprion agent; inhibits PrPSc accumulation Tocris Bioscience 3238
      Antiprion agent; potently inhibits PrP-res accumulation Tocris Bioscience 3238
      Cell Biology Tocris Bioscience 3238
      Cell Metabolism Tocris Bioscience 3238
      Neuronal Metabolism Tocris Bioscience 3238
      Prion Protein Tocris Bioscience 3238

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

Density: 1.4±0.1 g/cm3
Boiling Point: 445.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 223.0±29.3 °C
Index of Refraction: 1.674
Molar Refractivity: 77.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.92
ACD/KOC (pH 5.5): 442.73
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.92
ACD/KOC (pH 7.4): 442.74
Polar Surface Area: 78 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 206.7±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-009  (Modified Grain method)
    Subcooled liquid VP: 2.82E-007 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):  5.446
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.228E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -9.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4367
   Biowin2 (Non-Linear Model)     :   0.1551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2185
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1387
 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):  3.76E-005 Pa (2.82E-007 mm Hg)
  Log Koa (Koawin est  ): 12.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0798 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5048 E-12 cm3/molecule-sec
      Half-Life =     0.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6300
      Log Koc:  3.799 

 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 = 2.069 (BCF = 117.3)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.546E+007  hours   (1.894E+006 days)
    Half-Life from Model Lake : 4.959E+008  hours   (2.066E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.000804        19           1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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