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ChemSpider 2D Image | 1-[4-(4-Aminophenyl)-1-piperazinyl]-2-methyl-1-propanone | C14H21N3O

1-[4-(4-Aminophenyl)-1-piperazinyl]-2-methyl-1-propanone

  • Molecular FormulaC14H21N3O
  • Average mass247.336 Da
  • Monoisotopic mass247.168457 Da
  • ChemSpider ID815811

More details:

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

1-[4-(4-Aminophenyl)-1-piperazinyl]-2-methyl-1-propanon [German] [ACD/IUPAC Name]
1-[4-(4-Aminophenyl)-1-piperazinyl]-2-methyl-1-propanone [ACD/IUPAC Name]
1-[4-(4-Aminophényl)-1-pipérazinyl]-2-méthyl-1-propanone [French] [ACD/IUPAC Name]
1-[4-(4-Amino-phenyl)-piperazin-1-yl]-2-methyl-propan-1-one
1-Propanone, 1-[4-(4-aminophenyl)-1-piperazinyl]-2-methyl- [ACD/Index Name]
[4-(4-isobutyrylpiperazin-1-yl)phenyl]amine
1-(4-(4-aminophenyl)piperazin-1-yl)-2-methylpropan-1-one
1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
267416-91-1 [RN]
4-(4-isobutyrylpiperazin-1-yl)aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07005258 [DBID]
ZINC00530912 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 468.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.8±27.3 °C
    Index of Refraction: 1.576
    Molar Refractivity: 72.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): -0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.51
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.77
    ACD/KOC (pH 7.4): 48.26
    Polar Surface Area: 50 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 219.7±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  2207
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -12.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4009
   Biowin2 (Non-Linear Model)     :   0.1254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2086  (months      )
   Biowin4 (Primary Survey Model) :   3.2999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0777
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2712
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 13.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  4.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.3042 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1254
      Log Koc:  3.098 

 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 = 0.242 (BCF = 1.746)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.021E+010  hours   (1.675E+009 days)
    Half-Life from Model Lake : 4.386E+011  hours   (1.828E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.47e-007       1.03         1000       
   Water     40.1            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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