ChemSpider 2D Image | 2-(4-methyl-1-piperazinylmethyl)acrylophenone | C15H20N2O

2-(4-methyl-1-piperazinylmethyl)acrylophenone

  • Molecular FormulaC15H20N2O
  • Average mass244.332 Da
  • Monoisotopic mass244.157562 Da
  • ChemSpider ID91084

More details:

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

2-(4-methyl-1-piperazinylmethyl)acrylophenone
2-[(4-Methyl-1-piperazinyl)methyl]-1-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
2-[(4-Methyl-1-piperazinyl)methyl]-1-phenyl-2-propen-1-one [ACD/IUPAC Name]
2-[(4-Méthyl-1-pipérazinyl)méthyl]-1-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 2-((4-methyl-1-piperazinyl)methyl)-1-phenyl-
2-Propen-1-one, 2-[(4-methyl-1-piperazinyl)methyl]-1-phenyl- [ACD/Index Name]
91401-12-6 [RN]
n-methyl-n'-[2-benzoylpropene-3-yl]piperazine
2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-1-PHENYLPROP-2-EN-1-ONE
91401-13-7 [RN]

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

1I7Z9E8SIU [DBID]
AIDS008615 [DBID]
AIDS-008615 [DBID]
NSC 372470 [DBID]
NSC372470 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 370.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 153.1±20.2 °C
Index of Refraction: 1.541
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.39
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 6.69
ACD/KOC (pH 7.4): 104.79
Polar Surface Area: 24 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 233.5±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000171 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):  1.763e+004
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0982e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.884E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -10.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3556
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1491  (months      )
   Biowin4 (Primary Survey Model) :   2.9019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1155
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6452
 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):  0.0228 Pa (0.000171 mm Hg)
  Log Koa (Koawin est  ): 11.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00473 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4546 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1729
      Log Koc:  3.238 

 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 = -0.488 (BCF = 0.3252)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.822E+008  hours   (3.259E+007 days)
    Half-Life from Model Lake : 8.533E+009  hours   (3.556E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.13e-005       1.19         1000       
   Water     37.3            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

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