ChemSpider 2D Image | panomifene | C25H24F3NO2

panomifene

  • Molecular FormulaC25H24F3NO2
  • Average mass427.459 Da
  • Monoisotopic mass427.175903 Da
  • ChemSpider ID2298282
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-2-[[2-[p-(3,3,3-Trifluoro-1,2-diphenylpropenyl)phenoxy]ethyl]amino]ethanol
2-[(2-{4-[(1E)-3,3,3-Trifluor-1,2-diphenyl-1-propen-1-yl]phenoxy}ethyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(2-{4-[(1E)-3,3,3-Trifluoro-1,2-diphenyl-1-propen-1-yl]phenoxy}ethyl)amino]ethanol [ACD/IUPAC Name]
2-[(2-{4-[(1E)-3,3,3-Trifluoro-1,2-diphényl-1-propén-1-yl]phénoxy}éthyl)amino]éthanol [French] [ACD/IUPAC Name]
2-[(2-{4-[(1E)-3,3,3-Trifluoro-1,2-diphenylprop-1-en-1-yl]phenoxy}ethyl)amino]ethanol
6180
77599-17-8 [RN]
Ethanol, 2-[[2-[4-[(1E)-3,3,3-trifluoro-1,2-diphenyl-1-propen-1-yl]phenoxy]ethyl]amino]- [ACD/Index Name]
GCW5E728OC
panomifene [INN]
More...

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

EGIS-5650 [DBID]
GYKI 13504 [DBID]
GYKI-13504 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 550.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 286.9±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 116.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 41.05
ACD/KOC (pH 5.5): 82.57
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 1711.07
ACD/KOC (pH 7.4): 3442.08
Polar Surface Area: 41 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 355.2±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  1.04
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -11.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7243
   Biowin2 (Non-Linear Model)     :   0.3415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9119  (months      )
   Biowin4 (Primary Survey Model) :   3.2162  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1949
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5285
 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):  2.12E-008 Pa (1.59E-010 mm Hg)
  Log Koa (Koawin est  ): 16.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  1.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.7379 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.549E+006
      Log Koc:  6.190 

 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 = 2.532 (BCF = 340.8)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+010  hours   (8.563E+008 days)
    Half-Life from Model Lake : 2.242E+011  hours   (9.342E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.000885        0.0861       1000       
   Water     7.29            1.44e+003    1000       
   Soil      68.4            2.88e+003    1000       
   Sediment  24.3            1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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