ChemSpider 2D Image | PF-514273 | C21H17Cl2F2N3O2

PF-514273

  • Molecular FormulaC21H17Cl2F2N3O2
  • Average mass452.281 Da
  • Monoisotopic mass451.066589 Da
  • ChemSpider ID9491886

More details:

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

2-(2-Chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-6,7-dihydro-2H-pyrazolo[3,4-f][1,4]oxazepin-8(5H)-one [ACD/IUPAC Name]
2-(2-Chlorophényl)-3-(4-chlorophényl)-7-(2,2-difluoropropyl)-6,7-dihydro-2H-pyrazolo[3,4-f][1,4]oxazépin-8(5H)-one [French] [ACD/IUPAC Name]
2-(2-Chlorphenyl)-3-(4-chlorphenyl)-7-(2,2-difluorpropyl)-6,7-dihydro-2H-pyrazolo[3,4-f][1,4]oxazepin-8(5H)-on [German] [ACD/IUPAC Name]
2H-Pyrazolo[3,4-f][1,4]oxazepin-8(5H)-one, 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-6,7-dihydro- [ACD/Index Name]
851728-60-4 [RN]
MFCD12032112
PF 514273
PF-514273 [Wiki]
103976-11-0 [RN]
2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3676
      Cannabinoid Receptors Tocris Bioscience 3676
      CB1 Receptors Tocris Bioscience 3676
      Potent and selective CB1 antagonist Tocris Bioscience 3676
      Potent and selective CB1 receptor antagonist (Ki values are 1 and > 10000 nM at CB1 and CB2 receptors respectively). Inhibits food intake in vivo following oral administration. Tocris Bioscience 3676

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

Density: 1.4±0.1 g/cm3
Boiling Point: 616.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.8±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 111.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1770.83
ACD/KOC (pH 5.5): 7356.00
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1770.83
ACD/KOC (pH 7.4): 7356.00
Polar Surface Area: 47 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 315.4±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-012  (Modified Grain method)
    Subcooled liquid VP: 6.54E-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):  0.02035
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0098968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.510E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -14.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3255
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4620  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0418
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7496
 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):  8.72E-008 Pa (6.54E-010 mm Hg)
  Log Koa (Koawin est  ): 19.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.4 
       Octanol/air (Koa) model:  1.41E+007 
   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 =  58.4601 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.196 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    :  1.381E+005
      Log Koc:  5.140 

 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 = 3.673 (BCF = 4711)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.104E+012  hours   (2.543E+011 days)
    Half-Life from Model Lake : 6.659E+013  hours   (2.774E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       5.17e-007       4.39         1000       
   Water     1.65            4.32e+003    1000       
   Soil      66.7            8.64e+003    1000       
   Sediment  31.7            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

Click to predict properties on the Chemicalize site


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