ChemSpider 2D Image | Flazalone | C19H19F2NO2

Flazalone

  • Molecular FormulaC19H19F2NO2
  • Average mass331.357 Da
  • Monoisotopic mass331.138397 Da
  • ChemSpider ID33682

More details:

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

(4-Fluorophenyl)(4-(4-fluorophenyl)-4-hydroxy-1-methyl-3-piperidinyl)methanone
(4-Fluorophenyl)[4-(4-fluorophenyl)-4-hydroxy-1-methyl-3-piperidin yl]methanone
(4-Fluorophenyl)[4-(4-fluorophenyl)-4-hydroxy-1-methyl-3-piperidinyl]methanone [ACD/IUPAC Name]
(4-Fluorophényl)[4-(4-fluorophényl)-4-hydroxy-1-méthyl-3-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
(4-Fluorphenyl)[4-(4-fluorphenyl)-4-hydroxy-1-methyl-3-piperidinyl]methanon [German] [ACD/IUPAC Name]
21221-18-1 [RN]
5A1Y43ML91
Flazalone
Methanone, (4-fluorophenyl)[4-(4-fluorophenyl)-4-hydroxy-1-methyl-3-piperidin yl]-
Methanone, (4-fluorophenyl)[4-(4-fluorophenyl)-4-hydroxy-1-methyl-3-piperidinyl]- [ACD/Index Name]
More...

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

3149 [DBID]
A2877/0121266 [DBID]
AIDS126262 [DBID]
AIDS-126262 [DBID]
NSC 102629 [DBID]
NSC102629 [DBID]
R-760 [DBID]
SN 17213 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 474.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.8±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 9.87
ACD/KOC (pH 5.5): 122.81
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 35.99
ACD/KOC (pH 7.4): 448.02
Polar Surface Area: 41 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 262.5±3.0 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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-009  (Modified Grain method)
    Subcooled liquid VP: 7.82E-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):  404
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5446.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.989E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -12.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4125
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1636  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0006
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1285
 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):  1.04E-005 Pa (7.82E-008 mm Hg)
  Log Koa (Koawin est  ): 14.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.2878 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3501
      Log Koc:  3.544 

 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 = 0.539 (BCF = 3.458)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.276E+010  hours   (2.198E+009 days)
    Half-Life from Model Lake : 5.756E+011  hours   (2.398E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       7.13e-007       2            1000       
   Water     9.5             4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  0.131           3.89e+004    0          
     Persistence Time: 5.47e+003 hr

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