ChemSpider 2D Image | 2-Ethyl-1-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1-hexanone | C21H32N2O

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

  • Molecular FormulaC21H32N2O
  • Average mass328.492 Da
  • Monoisotopic mass328.251465 Da
  • ChemSpider ID4470385

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Hexanone, 2-ethyl-1-[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]- [ACD/Index Name]
2-Ethyl-1-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1-hexanon [German] [ACD/IUPAC Name]
2-Ethyl-1-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1-hexanone [ACD/IUPAC Name]
2-Éthyl-1-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}-1-hexanone [French] [ACD/IUPAC Name]
2-ethyl-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}hexan-1-one
1-(2-ethylhexanoyl)-4-(3-phenyl-2-propen-1-yl)piperazine
1-[4-((2E)-3-phenylprop-2-enyl)piperazinyl]-2-ethylhexan-1-one
2-Ethyl-1-[4-(3-phenyl-allyl)-piperazin-1-yl]-hexan-1-one
2-ethyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one
MFCD01252142

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

MLS000113845 [DBID]
SMR000109735 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 486.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 197.2±21.1 °C
    Index of Refraction: 1.543
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 185.42
    ACD/KOC (pH 5.5): 889.40
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1007.01
    ACD/KOC (pH 7.4): 4830.21
    Polar Surface Area: 24 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 325.7±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-006 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):  1.326
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -9.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8326
   Biowin2 (Non-Linear Model)     :   0.9209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1062
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2055
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 14.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  33.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.9284 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 199.5284 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.669 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.643 Hrs (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 =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.716E+005
      Log Koc:  5.434 

 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 = 2.725 (BCF = 530.7)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.105E+008  hours   (8.773E+006 days)
    Half-Life from Model Lake : 2.297E+009  hours   (9.57E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       6.36e-005       1            1000       
   Water     10.1            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  6.79            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

    Click to predict properties on the Chemicalize site


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