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Search term: SMANXXCATUTDDT-QPJJXVBHSA-N (Found by InChIKey (full match))
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
The Merck Index Online

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

2686 [DBID]
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]
More...

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

    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

    Click to predict properties on the Chemicalize site


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