ChemSpider 2D Image | 4-[(1E)-3-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-1-piperazinyl)-1-propen-1-yl]phenol | C28H30F2N2O2

4-[(1E)-3-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-1-piperazinyl)-1-propen-1-yl]phenol

  • Molecular FormulaC28H30F2N2O2
  • Average mass464.547 Da
  • Monoisotopic mass464.227539 Da
  • ChemSpider ID8870789

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(1E)-3-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-1-piperazinyl)-1-propen-1-yl]phenol [ACD/IUPAC Name]
4-[(1E)-3-(4-{2-[Bis(4-fluorophényl)méthoxy]éthyl}-1-pipérazinyl)-1-propén-1-yl]phénol [French] [ACD/IUPAC Name]
4-[(1E)-3-(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)prop-1-en-1-yl]phenol
4-[(1E)-3-(4-{2-[Bis(4-fluorphenyl)methoxy]ethyl}-1-piperazinyl)-1-propen-1-yl]phenol [German] [ACD/IUPAC Name]
Phenol, 4-[(1E)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-piperazinyl]-1-propen-1-yl]- [ACD/Index Name]
4-[(E)-3-(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-piperazin-1-yl)-propenyl]-phenol
CHEMBL357295
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL357295/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 307.0±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 132.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 191.34
ACD/KOC (pH 5.5): 568.18
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4186.77
ACD/KOC (pH 7.4): 12432.38
Polar Surface Area: 36 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 386.8±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-012  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  2.114
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.412E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -15.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7357
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8968  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6584  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4107
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1514
 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):  2.77E-008 Pa (2.08E-010 mm Hg)
  Log Koa (Koawin est  ): 20.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  8.26E+007 
   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 = 326.4170 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 334.0170 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   23.593 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.056 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]
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.636E+007
      Log Koc:  7.421 

 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 = 3.217 (BCF = 1647)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.41E+014  hours   (5.875E+012 days)
    Half-Life from Model Lake : 1.538E+015  hours   (6.409E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       8.33e-008       0.658        1000       
   Water     2.75            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  16.2            3.89e+004    0          
     Persistence Time: 9.71e+003 hr

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