ChemSpider 2D Image | 1-(4-{4-[(4-Methylbenzyl)amino]phenyl}-1-piperazinyl)ethanone | C20H25N3O

1-(4-{4-[(4-Methylbenzyl)amino]phenyl}-1-piperazinyl)ethanone

  • Molecular FormulaC20H25N3O
  • Average mass323.432 Da
  • Monoisotopic mass323.199768 Da
  • ChemSpider ID559581

More details:

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

1-(4-{4-[(4-Methylbenzyl)amino]phenyl}-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
1-(4-{4-[(4-Methylbenzyl)amino]phenyl}-1-piperazinyl)ethanone [ACD/IUPAC Name]
1-(4-{4-[(4-Méthylbenzyl)amino]phényl}-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
1-[4-[4-[(4-methylphenyl)methylamino]phenyl]-1-piperazinyl]ethanone
1-{4-[4-(4-Methyl-benzylamino)-phenyl]-piperazin-1-yl}-ethanone
Ethanone, 1-[4-[4-[[(4-methylphenyl)methyl]amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
[4-(4-acetylpiperazin-1-yl)phenyl](4-methylbenzyl)amine
1-(4-{4-[(4-methylbenzyl)amino]phenyl}piperazin-1-yl)ethanone
1-[4-(4-{[(4-METHYLPHENYL)METHYL]AMINO}PHENYL)PIPERAZIN-1-YL]ETHAN-1-ONE
1-[4-(4-{[(4-METHYLPHENYL)METHYL]AMINO}PHENYL)PIPERAZIN-1-YL]ETHANONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41673086 [DBID]
BAS 07021448 [DBID]
MLS000034475 [DBID]
SMR000014155 [DBID]
ZINC00505546 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 541.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.1±30.1 °C
    Index of Refraction: 1.617
    Molar Refractivity: 98.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 20.10
    ACD/KOC (pH 5.5): 190.09
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.32
    ACD/KOC (pH 7.4): 882.64
    Polar Surface Area: 36 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 280.4±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-009  (Modified Grain method)
    Subcooled liquid VP: 2.48E-007 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):  35.1
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.735 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.935E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -12.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4194
   Biowin2 (Non-Linear Model)     :   0.0798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9656  (months      )
   Biowin4 (Primary Survey Model) :   3.1216  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2352
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7866
 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):  3.31E-005 Pa (2.48E-007 mm Hg)
  Log Koa (Koawin est  ): 15.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0907 
       Octanol/air (Koa) model:  1.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.766 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.7126 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.887E+004
      Log Koc:  4.590 

 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 = 1.469 (BCF = 29.46)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.146E+011  hours   (1.727E+010 days)
    Half-Life from Model Lake : 4.522E+012  hours   (1.884E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       7.52e-008       1.01         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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