ChemSpider 2D Image | 1-(4-Fluorophenyl)-1-(4-(2-(N,N-dimethylamino)ethoxy)phenyl)-2-phenyl-1-butene | C26H28FNO

1-(4-Fluorophenyl)-1-(4-(2-(N,N-dimethylamino)ethoxy)phenyl)-2-phenyl-1-butene

  • Molecular FormulaC26H28FNO
  • Average mass389.505 Da
  • Monoisotopic mass389.215485 Da
  • ChemSpider ID2299865

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-Fluorophenyl)-1-(4-(2-(N,N-dimethylamino)ethoxy)phenyl)-2-phenyl-1-butene
2-{4-[(1Z)-1-(4-Fluorophenyl)-2-phenyl-1-buten-1-yl]phenoxy}-N,N-dimethylethanamine [ACD/IUPAC Name]
2-{4-[(1Z)-1-(4-Fluorophényl)-2-phényl-1-butén-1-yl]phénoxy}-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-{4-[(1Z)-1-(4-Fluorphenyl)-2-phenyl-1-buten-1-yl]phenoxy}-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
Ethanamine, 2-(4-(1-(4-fluorophenyl)-2-phenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)-
Ethanamine, 2-[4-[(1Z)-1-(4-fluorophenyl)-2-phenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl- [ACD/Index Name]
4-Fluorotamoxifen
73617-96-6 [RN]
para-Fluorotamoxifen

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

Density: 1.1±0.1 g/cm3
Boiling Point: 481.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.3±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 118.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.89
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 152.33
ACD/KOC (pH 5.5): 198.14
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 5273.07
ACD/KOC (pH 7.4): 6858.84
Polar Surface Area: 12 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 360.4±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  0.1012
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.228E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -7.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1931
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6405  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0626
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2439
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 14.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  36.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.3869 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1965.599854 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.840 Min
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.242E+007
      Log Koc:  7.094 

 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 = 4.307 (BCF = 2.029e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.205E+006  hours   (9.188E+004 days)
    Half-Life from Model Lake : 2.406E+007  hours   (1.002E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.0138       1000       
   Water     1.05            4.32e+003    1000       
   Soil      42.3            8.64e+003    1000       
   Sediment  56.7            3.89e+004    0          
     Persistence Time: 9.95e+003 hr

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