ChemSpider 2D Image | (2E)-1-[4-(2-Fluorophenyl)-1-piperazinyl]-3-(4-isopropylphenyl)-2-propen-1-one | C22H25FN2O

(2E)-1-[4-(2-Fluorophenyl)-1-piperazinyl]-3-(4-isopropylphenyl)-2-propen-1-one

  • Molecular FormulaC22H25FN2O
  • Average mass352.445 Da
  • Monoisotopic mass352.195099 Da
  • ChemSpider ID865915
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-[4-(2-Fluorophenyl)-1-piperazinyl]-3-(4-isopropylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[4-(2-Fluorophényl)-1-pipérazinyl]-3-(4-isopropylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-[4-(2-Fluorophenyl)piperazin-1-yl]-3-(4-isopropylphenyl)prop-2-en-1-one
(2E)-1-[4-(2-Fluorphenyl)-1-piperazinyl]-3-(4-isopropylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 1-[4-(2-fluorophenyl)-1-piperazinyl]-3-[4-(1-methylethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
(2E)-1-[4-(2-fluorophenyl)piperazinyl]-3-[4-(methylethyl)phenyl]prop-2-en-1-one
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
1-(2-fluorophenyl)-4-[3-(4-isopropylphenyl)acryloyl]piperazine
1-[4-(2-Fluoro-phenyl)-piperazin-1-yl]-3-(4-isopropyl-phenyl)-propenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41927287 [DBID]
ZINC00657460 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 529.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.9±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 647.95
ACD/KOC (pH 5.5): 3581.54
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 648.12
ACD/KOC (pH 7.4): 3582.48
Polar Surface Area: 24 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 307.2±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-009  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  0.4135
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.200E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -10.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1707
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6295  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1291
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4377
 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):  4.31E-005 Pa (3.23E-007 mm Hg)
  Log Koa (Koawin est  ): 14.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0697 
       Octanol/air (Koa) model:  226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.6195 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 124.2795 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.055 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.033 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.611E+005
      Log Koc:  5.207 

 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 = 3.052 (BCF = 1126)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.58E+008  hours   (2.325E+007 days)
    Half-Life from Model Lake : 6.087E+009  hours   (2.536E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       1.3e-005        1.95         1000       
   Water     3.11            4.32e+003    1000       
   Soil      85.6            8.64e+003    1000       
   Sediment  11.3            3.89e+004    0          
     Persistence Time: 9.17e+003 hr




                    

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