ChemSpider 2D Image | Flunarizine | C26H26F2N2

Flunarizine

  • Molecular FormulaC26H26F2N2
  • Average mass404.495 Da
  • Monoisotopic mass404.206390 Da
  • ChemSpider ID819216
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(E)-1-[Bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)piperazine
(E)-1-[Bis(p-fluorophenyl)-methyl]-4-cinnamylpiperazine
1-[Bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [ACD/IUPAC Name]
1-[Bis(4-fluorophényl)méthyl]-4-[(2E)-3-phényl-2-propén-1-yl]pipérazine [French] [ACD/IUPAC Name]
1-[Bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
1-[Bis(4-fluorphenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin [German] [ACD/IUPAC Name]
1-Cinnamyl-4-(di-p-fluorobenzhydryl)piperazine
250-216-6 [EINECS]
254-842-0 [EINECS]
257-937-5 [EINECS]
More...

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

R 14950 [DBID]
Bio1_000044 [DBID]
Bio1_000533 [DBID]
Bio1_001022 [DBID]
Bio2_000061 [DBID]
Bio2_000541 [DBID]
CBiol_001758 [DBID]
DivK1c_000043 [DBID]
KBio1_000043 [DBID]
KBio2_000061 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      3057 (estimated with error: 89) NIST Spectra mainlib_247479, replib_142854, replib_247509
      3043 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 52468607; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 511.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.0±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 119.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 83.09
ACD/KOC (pH 5.5): 304.48
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 1945.72
ACD/KOC (pH 7.4): 7130.11
Polar Surface Area: 6 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 345.6±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) =  5.84
    Log Kow (Exper. database match) =  5.78
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.3388
       log Kow used: 5.78 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76987 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.639E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (exp database)
  Log Kaw used:  -9.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3474
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0038  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7199  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3884
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9041
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.5757 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 273.1758 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.998 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.191 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.867E+007
      Log Koc:  7.687 

 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 = 3.751 (BCF = 5631)
       log Kow used: 5.78 (expkow database)

 Volatilization from Water:
    Henry LC:  5.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.129E+008  hours   (8.872E+006 days)
    Half-Life from Model Lake : 2.323E+009  hours   (9.679E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       6.58e-005       0.78         1000       
   Water     1.5             4.32e+003    1000       
   Soil      64.4            8.64e+003    1000       
   Sediment  34.1            3.89e+004    0          
     Persistence Time: 1.21e+004 hr




                    

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