ChemSpider 2D Image | 1-(4-Methyl-1-piperazinyl)acetone | C8H16N2O

1-(4-Methyl-1-piperazinyl)acetone

  • Molecular FormulaC8H16N2O
  • Average mass156.225 Da
  • Monoisotopic mass156.126266 Da
  • ChemSpider ID8710318

More details:

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

1-(4-Methyl-1-piperazinyl)aceton [German] [ACD/IUPAC Name]
1-(4-Methyl-1-piperazinyl)acetone [ACD/IUPAC Name]
1-(4-Méthyl-1-pipérazinyl)acétone [French] [ACD/IUPAC Name]
1-(4-Methylpiperazin-1-yl)acetone
1-(4-methylpiperazin-1-yl)propan-2-one
15885-04-8 [RN]
2-Propanone, 1-(4-methyl-1-piperazinyl)- [ACD/Index Name]
[15885-04-8] [RN]
1-(4-Methylpiperazin-1-yl)-propan-2-one
1-(4-Methyl-piperazin-1-yl)-propan-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09864549 [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: 224.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.1±3.0 kJ/mol
    Flash Point: 82.4±15.5 °C
    Index of Refraction: 1.466
    Molar Refractivity: 44.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.50
    ACD/LogD (pH 5.5): -2.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.48
    Polar Surface Area: 24 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 31.5±3.0 dyne/cm
    Molar Volume: 159.8±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0658  (Modified Grain method)
    Subcooled liquid VP: 0.093 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):  1e+006
       log Kow used: -0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -8.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2695
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0241  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3246
   Biowin6 (MITI Non-Linear Model):   0.1953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3187
 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):  12.4 Pa (0.093 mm Hg)
  Log Koa (Koawin est  ): 7.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-007 
       Octanol/air (Koa) model:  8.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.74E-006 
       Mackay model           :  1.94E-005 
       Octanol/air (Koa) model:  0.000706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.6176 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.31
      Log Koc:  1.386 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.154E+006  hours   (2.147E+005 days)
    Half-Life from Model Lake : 5.622E+007  hours   (2.343E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00195         1.41         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 964 hr

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