ChemSpider 2D Image | [4-(4-Aminophenyl)-1-piperazinyl](5-chloro-2-methoxyphenyl)methanone | C18H20ClN3O2

[4-(4-Aminophenyl)-1-piperazinyl](5-chloro-2-methoxyphenyl)methanone

  • Molecular FormulaC18H20ClN3O2
  • Average mass345.823 Da
  • Monoisotopic mass345.124420 Da
  • ChemSpider ID12939641

More details:

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

[4-(4-Aminophenyl)-1-piperazinyl](5-chlor-2-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(4-Aminophenyl)-1-piperazinyl](5-chloro-2-methoxyphenyl)methanone [ACD/IUPAC Name]
[4-(4-Aminophényl)-1-pipérazinyl](5-chloro-2-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(4-aminophenyl)-1-piperazinyl](5-chloro-2-methoxyphenyl)- [ACD/Index Name]
(4-[4-(5-CHloro-2-methoxybenzoyl)piperazin-1-yl]phenyl)amine
[4-(4-aminophenyl)piperazin-1-yl](5-chloro-2-methoxyphenyl)methanone
[4-(4-aminophenyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
{4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl}amine
4-[4-(5-chloro-2-methoxybenzoyl)-1-piperazinyl]aniline
4-[4-(5-chloro-2-methoxybenzoyl)-1-piperazinyl]phenylamine
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 581.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.4±30.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 95.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.13
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 12.35
    ACD/KOC (pH 7.4): 191.70
    Polar Surface Area: 59 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 268.0±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-010  (Modified Grain method)
    Subcooled liquid VP: 4.81E-008 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):  78.1
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.210E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -14.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3035
   Biowin2 (Non-Linear Model)     :   0.0428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7262  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0696  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0944
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5364
 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):  6.41E-006 Pa (4.81E-008 mm Hg)
  Log Koa (Koawin est  ): 16.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  9.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.6180 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): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4609
      Log Koc:  3.664 

 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 = 1.035 (BCF = 10.85)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.635E+012  hours   (4.015E+011 days)
    Half-Life from Model Lake : 1.051E+014  hours   (4.38E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       1.07e-008       1.04         1000       
   Water     17.1            4.32e+003    1000       
   Soil      82.8            8.64e+003    1000       
   Sediment  0.0986          3.89e+004    0          
     Persistence Time: 3.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement