ChemSpider 2D Image | 3-Methyl-1-[4-(4-methylbenzyl)-1-piperazinyl]-1-butanone | C17H26N2O

3-Methyl-1-[4-(4-methylbenzyl)-1-piperazinyl]-1-butanone

  • Molecular FormulaC17H26N2O
  • Average mass274.401 Da
  • Monoisotopic mass274.204498 Da
  • ChemSpider ID649128

More details:






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

1-Butanone, 3-methyl-1-[4-[(4-methylphenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
3-Methyl-1-[4-(4-methylbenzyl)-1-piperazinyl]-1-butanon [German] [ACD/IUPAC Name]
3-Methyl-1-[4-(4-methylbenzyl)-1-piperazinyl]-1-butanone [ACD/IUPAC Name]
3-Méthyl-1-[4-(4-méthylbenzyl)-1-pipérazinyl]-1-butanone [French] [ACD/IUPAC Name]
3-Methyl-1-[4-(4-methyl-benzyl)-piperazin-1-yl]-butan-1-one
1-(4-methylbenzyl)-4-(3-methylbutanoyl)piperazine
3-METHYL-1-[4-[(4-METHYLPHENYL)METHYL]PIPERAZIN-1-YL]BUTAN-1-ONE
3-METHYL-1-{4-[(4-METHYLPHENYL)METHYL]PIPERAZIN-1-YL}BUTAN-1-ONE

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

AG-690/13702577 [DBID]
BAS 01234418 [DBID]
EU-0004652 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 406.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 164.2±19.7 °C
Index of Refraction: 1.538
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 18.46
ACD/KOC (pH 5.5): 188.39
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.19
ACD/KOC (pH 7.4): 736.59
Polar Surface Area: 24 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 264.3±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-006  (Modified Grain method)
    Subcooled liquid VP: 2.04E-005 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):  76.59
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1149.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.411E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -9.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6765
   Biowin2 (Non-Linear Model)     :   0.5393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2089  (months      )
   Biowin4 (Primary Survey Model) :   3.3007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0347
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3465
 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):  0.00272 Pa (2.04E-005 mm Hg)
  Log Koa (Koawin est  ): 12.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  1.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0383 
       Mackay model           :  0.0811 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.5743 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0597 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.84E+004
      Log Koc:  4.265 

 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 = 1.421 (BCF = 26.37)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.975E+008  hours   (1.24E+007 days)
    Half-Life from Model Lake : 3.246E+009  hours   (1.352E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       1.83e-005       1.89         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr




                    

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