ChemSpider 2D Image | VU 1545 | C22H15FN4O3

VU 1545

  • Molecular FormulaC22H15FN4O3
  • Average mass402.378 Da
  • Monoisotopic mass402.112823 Da
  • ChemSpider ID9800267

More details:

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

890764-63-3 [RN]
Benzamide, N-[1-(2-fluorophenyl)-3-phenyl-1H-pyrazol-5-yl]-4-nitro- [ACD/Index Name]
N-[1-(2-Fluorophenyl)-3-phenyl-1H-pyrazol-5-yl]-4-nitrobenzamide [ACD/IUPAC Name]
N-[1-(2-Fluorophényl)-3-phényl-1H-pyrazol-5-yl]-4-nitrobenzamide [French] [ACD/IUPAC Name]
N-[1-(2-Fluorphenyl)-3-phenyl-1H-pyrazol-5-yl]-4-nitrobenzamid [German] [ACD/IUPAC Name]
VU 1545
VU-1545
[890764-63-3] [RN]
N-[1-(2-Fluorophenyl)-3-phenyl-1H-pyrazol-5-yl]-4-nitrobenzamide
4-nitro-N-(1-(2-fluorophenyl)-3-phenyl-1H-pyrazol-5-yl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3325
      Glutamate (Metabotropic) Group I Receptors Tocris Bioscience 3325
      Glutamate (Metabotropic) Receptors Tocris Bioscience 3325
      Metabotropic glutamate receptor 5 (mGlu5) positive allosteric modulator (EC50 = 9.6 nM, Ki = 156 nM at rat mGlu5). Tocris Bioscience 3325
      mGlu5 positive allosteric modulator Tocris Bioscience 3325

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

Density: 1.3±0.1 g/cm3
Boiling Point: 546.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.0±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 110.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1718.51
ACD/KOC (pH 5.5): 7199.79
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1718.41
ACD/KOC (pH 7.4): 7199.35
Polar Surface Area: 93 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 298.2±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-014  (Modified Grain method)
    Subcooled liquid VP: 2.64E-011 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):  0.2507
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -16.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2208
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7012  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4135
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0637
 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):  3.52E-009 Pa (2.64E-011 mm Hg)
  Log Koa (Koawin est  ): 20.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  852 
       Octanol/air (Koa) model:  1.14E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.926E+004
      Log Koc:  4.773 

 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 = 2.620 (BCF = 416.8)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+015  hours   (4.531E+013 days)
    Half-Life from Model Lake : 1.186E+016  hours   (4.943E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       1.1e-007        1.28         1000       
   Water     3.76            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.59            3.89e+004    0          
     Persistence Time: 8.38e+003 hr

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