ChemSpider 2D Image | [4-(4-Aminophenyl)-1-piperazinyl](4-ethylphenyl)methanone | C19H23N3O

[4-(4-Aminophenyl)-1-piperazinyl](4-ethylphenyl)methanone

  • Molecular FormulaC19H23N3O
  • Average mass309.405 Da
  • Monoisotopic mass309.184113 Da
  • ChemSpider ID2416606

More details:






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

[4-(4-Aminophenyl)-1-piperazinyl](4-ethylphenyl)methanon [German] [ACD/IUPAC Name]
[4-(4-Aminophenyl)-1-piperazinyl](4-ethylphenyl)methanone [ACD/IUPAC Name]
[4-(4-Aminophényl)-1-pipérazinyl](4-éthylphényl)méthanone [French] [ACD/IUPAC Name]
[4-(4-Amino-phenyl)-piperazin-1-yl]-(4-ethyl-phenyl)-methanone
Methanone, [4-(4-aminophenyl)-1-piperazinyl](4-ethylphenyl)- [ACD/Index Name]
(4-[4-(4-EThylbenzoyl)piperazin-1-yl]phenyl)amine
[4-(4-aminophenyl)piperazin-1-yl](4-ethylphenyl)methanone
[4-(4-aminophenyl)piperazin-1-yl]-(4-ethylphenyl)methanone
{4-[4-(4-Ethylbenzoyl)piperazin-1-yl]phenyl}
{4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl}amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13743882 [DBID]
ZINC04387152 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 282.8±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 2.04
ACD/KOC (pH 5.5): 22.99
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 39.20
ACD/KOC (pH 7.4): 442.74
Polar Surface Area: 50 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 264.9±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  69.52
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -12.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4261
   Biowin2 (Non-Linear Model)     :   0.0957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9966  (months      )
   Biowin4 (Primary Survey Model) :   3.1418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2349
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5293
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 15.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.8897 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+004
      Log Koc:  4.088 

 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 = 1.276 (BCF = 18.89)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.739E+011  hours   (1.141E+010 days)
    Half-Life from Model Lake : 2.988E+012  hours   (1.245E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       1.92e-007       1.04         1000       
   Water     13.9            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.42e+003 hr




                    

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