ChemSpider 2D Image | [4-(4-Aminophenyl)-1-piperazinyl](3,5-dimethoxyphenyl)methanone | C19H23N3O3

[4-(4-Aminophenyl)-1-piperazinyl](3,5-dimethoxyphenyl)methanone

  • Molecular FormulaC19H23N3O3
  • Average mass341.404 Da
  • Monoisotopic mass341.173950 Da
  • ChemSpider ID12899842

More details:






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

[4-(4-Aminophenyl)-1-piperazinyl](3,5-dimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(4-Aminophenyl)-1-piperazinyl](3,5-dimethoxyphenyl)methanone [ACD/IUPAC Name]
[4-(4-Aminophényl)-1-pipérazinyl](3,5-diméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(4-aminophenyl)-1-piperazinyl](3,5-dimethoxyphenyl)- [ACD/Index Name]
(4-[4-(3,5-DImethoxybenzoyl)piperazin-1-yl]phenyl)amine
[4-(4-aminophenyl)piperazin-1-yl](3,5-dimethoxyphenyl)methanone
[4-(4-aminophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
[4-(4-Amino-phenyl)-piperazin-1-yl]-(3,5-dimethoxy-phenyl)-methanone
{4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl}amine
4-[4-(3,5-dimethoxybenzoyl)-1-piperazinyl]aniline
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 584.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.2±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.79
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.16
ACD/KOC (pH 7.4): 142.42
Polar Surface Area: 68 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 280.1±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-010  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  251.5
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.930E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -15.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6200
   Biowin2 (Non-Linear Model)     :   0.7718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8845  (months      )
   Biowin4 (Primary Survey Model) :   3.3185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1083
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0356
 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):  4.81E-006 Pa (3.61E-008 mm Hg)
  Log Koa (Koawin est  ): 17.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  3.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.4476 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1984
      Log Koc:  3.298 

 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 = 0.601 (BCF = 3.993)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.99E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+014  hours   (5.014E+012 days)
    Half-Life from Model Lake : 1.313E+015  hours   (5.47E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       2.65e-009       1.04         1000       
   Water     30.3            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr




                    

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