ChemSpider 2D Image | 1-[2'-(2-Fluorophenyl)-1',10b'-dihydro-1H-spiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazin]-1-yl]ethanone | C22H22FN3O2

1-[2'-(2-Fluorophenyl)-1',10b'-dihydro-1H-spiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazin]-1-yl]ethanone

  • Molecular FormulaC22H22FN3O2
  • Average mass379.427 Da
  • Monoisotopic mass379.169617 Da
  • ChemSpider ID2712417

More details:

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

1-[2'-(2-Fluorophenyl)-1',10b'-dihydro-1H-spiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazin]-1-yl]ethanone [ACD/IUPAC Name]
Ethanone, 1-[2'-(2-fluorophenyl)-1',10'b-dihydrospiro[piperidine-4,5'-[5H]pyrazolo[1,5-c][1,3]benzoxazin]-1-yl]- [ACD/Index Name]
1-[2-(2-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
1-acetyl-2'-(2-fluorophenyl)-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]
840463-69-6 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 562.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.8±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 104.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.52
    ACD/KOC (pH 5.5): 736.71
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.51
    ACD/KOC (pH 7.4): 746.93
    Polar Surface Area: 45 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 281.5±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-010  (Modified Grain method)
    Subcooled liquid VP: 4.15E-008 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):  0.1608
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -11.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0850
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6293  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1452
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2980
 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):  5.53E-006 Pa (4.15E-008 mm Hg)
  Log Koa (Koawin est  ): 16.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  1.48E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.4785 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.741E+005
      Log Koc:  5.889 

 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 = 3.273 (BCF = 1876)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.946E+010  hours   (8.109E+008 days)
    Half-Life from Model Lake : 2.123E+011  hours   (8.846E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       2.45e-006       3.36         1000       
   Water     2.62            4.32e+003    1000       
   Soil      79.4            8.64e+003    1000       
   Sediment  18              3.89e+004    0          
     Persistence Time: 9.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement