ChemSpider 2D Image | 1-{2-Methyl-4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1-butanone | C18H26N2O

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

  • Molecular FormulaC18H26N2O
  • Average mass286.412 Da
  • Monoisotopic mass286.204498 Da
  • ChemSpider ID4950964

  • Double-bond stereo - Double-bond stereo

More details:

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

1-{2-Methyl-4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1-butanon [German] [ACD/IUPAC Name]
1-{2-Methyl-4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1-butanone [ACD/IUPAC Name]
1-{2-Méthyl-4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[2-methyl-4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]- [ACD/Index Name]
98608-61-8 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 449.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 189.7±21.1 °C
Index of Refraction: 1.550
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 35.71
ACD/KOC (pH 5.5): 262.08
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 223.05
ACD/KOC (pH 7.4): 1636.84
Polar Surface Area: 24 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 279.3±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-007  (Modified Grain method)
    Subcooled liquid VP: 7.15E-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):  42.42
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  466.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.340E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -10.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7442
   Biowin2 (Non-Linear Model)     :   0.7701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1760
   Biowin6 (MITI Non-Linear Model):   0.0418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6144
 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):  0.000953 Pa (7.15E-006 mm Hg)
  Log Koa (Koawin est  ): 13.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00315 
       Octanol/air (Koa) model:  2.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.6198 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 196.2198 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.680 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.654 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): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.132E+004
      Log Koc:  4.616 

 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 = 1.590 (BCF = 38.94)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.609E+008  hours   (1.92E+007 days)
    Half-Life from Model Lake : 5.028E+009  hours   (2.095E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       1.88e-005       1.02         1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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