(2E)-3-(4-Isobutylphenyl)-1-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2-propen-1-one

Molecular FormulaC₂₆H₃₂N₂O
Average mass388.545 Da
Monoisotopic mass388.251465 Da
ChemSpider ID1072623

- Double-bond stereo

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Names and Synonyms

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

(2E)-3-(4-Isobutylphenyl)-1-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2-propen-1-on [German] [ACD/IUPAC Name]

(2E)-3-(4-Isobutylphenyl)-1-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2-propen-1-one [ACD/IUPAC Name]

(2E)-3-(4-Isobutylphényl)-1-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}-2-propén-1-one [French] [ACD/IUPAC Name]

2-Propen-1-one, 3-[4-(2-methylpropyl)phenyl]-1-[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]-, (2E)- [ACD/Index Name]

(2E)-1-[4-((2E)-3-phenylprop-2-enyl)piperazinyl]-3-[4-(2-methylpropyl)phenyl]p rop-2-en-1-one

(2E)-1-[4-((2E)-3-phenylprop-2-enyl)piperazinyl]-3-[4-(2-methylpropyl)phenyl]prop-2-en-1-one

(2E)-3-[4-(2-methylpropyl)phenyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}prop-2-en-1-one

3-(4-isobutylphenyl)-1-[4-(3-phenyl-2-propenyl)piperazino]-2-propen-1-one

329080-35-5 [RN]

JS-1637

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.1±0.1 g/cm³
Boiling Point:	582.3±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	87.1±3.0 kJ/mol
Flash Point:	245.2±22.5 °C
Index of Refraction:	1.606
Molar Refractivity:	124.5±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	5.72
ACD/LogD (pH 5.5):	3.89
ACD/BCF (pH 5.5):	370.51
ACD/KOC (pH 5.5):	1575.67
ACD/LogD (pH 7.4):	4.51
ACD/BCF (pH 7.4):	1563.23
ACD/KOC (pH 7.4):	6648.01
Polar Surface Area:	24 Å²
Polarizability:	49.4±0.5 10^-24cm³
Surface Tension:	45.4±3.0 dyne/cm
Molar Volume:	361.3±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-010  (Modified Grain method)
    Subcooled liquid VP: 1.53E-008 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):  0.07158
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.714E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -11.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7502
   Biowin2 (Non-Linear Model)     :   0.5832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9787  (months      )
   Biowin4 (Primary Survey Model) :   3.1409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2805
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6423
 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):  2.04E-006 Pa (1.53E-008 mm Hg)
  Log Koa (Koawin est  ): 17.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47 
       Octanol/air (Koa) model:  3.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.8724 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 217.1324 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.620 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.591 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.875000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.493 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.746 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.864E+006
      Log Koc:  6.687 

 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 = 3.539 (BCF = 3463)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.057E+010  hours   (8.572E+008 days)
    Half-Life from Model Lake : 2.244E+011  hours   (9.351E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       1.49e-005       0.915        1000       
   Water     4.01            1.44e+003    1000       
   Soil      61              2.88e+003    1000       
   Sediment  35              1.3e+004     0          
     Persistence Time: 4.31e+003 hr

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(2E)-3-(4-Isobutylphenyl)-1-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2-propen-1-one

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