ChemSpider 2D Image | [4-(4-Amino-2-chlorophenyl)-1-piperazinyl](4-propoxyphenyl)methanone | C20H24ClN3O2

[4-(4-Amino-2-chlorophenyl)-1-piperazinyl](4-propoxyphenyl)methanone

  • Molecular FormulaC20H24ClN3O2
  • Average mass373.876 Da
  • Monoisotopic mass373.155701 Da
  • ChemSpider ID1518151

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

[4-(4-Amino-2-chlorophenyl)-1-piperazinyl](4-propoxyphenyl)methanone [ACD/IUPAC Name]
[4-(4-Amino-2-chlorophényl)-1-pipérazinyl](4-propoxyphényl)méthanone [French] [ACD/IUPAC Name]
[4-(4-Amino-2-chloro-phenyl)-piperazin-1-yl]-(4-propoxy-phenyl)-methanone
[4-(4-Amino-2-chlorphenyl)-1-piperazinyl](4-propoxyphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(4-amino-2-chlorophenyl)-1-piperazinyl](4-propoxyphenyl)- [ACD/Index Name]
(3-CHloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl)amine
(4-(4-amino-2-chlorophenyl)piperazin-1-yl)(4-propoxyphenyl)methanone
[4-(4-amino-2-chlorophenyl)piperazin-1-yl](4-propoxyphenyl)methanone
[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
{3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl}amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07376521 [DBID]
MLS000064063 [DBID]
SMR000075874 [DBID]
ZINC02403424 [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: 594.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.4±30.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 59.54
    ACD/KOC (pH 5.5): 472.97
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 176.34
    ACD/KOC (pH 7.4): 1400.87
    Polar Surface Area: 59 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 301.0±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  7.647
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.819E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -14.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2902
   Biowin2 (Non-Linear Model)     :   0.0291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6643  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0291  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0790
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4844
 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):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 17.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  5.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.8977 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.568E+004
      Log Koc:  4.195 

 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 = 1.792 (BCF = 61.88)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.718E+012  hours   (2.382E+011 days)
    Half-Life from Model Lake : 6.237E+013  hours   (2.599E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       3.93e-008       1.28         1000       
   Water     5.61            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.297           3.89e+004    0          
     Persistence Time: 7.11e+003 hr

    Click to predict properties on the Chemicalize site


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