ChemSpider 2D Image | 4-[4-(3-Chlorophenyl)-1-piperazinyl]-4-oxobutanoic acid | C14H17ClN2O3

4-[4-(3-Chlorophenyl)-1-piperazinyl]-4-oxobutanoic acid

  • Molecular FormulaC14H17ClN2O3
  • Average mass296.749 Da
  • Monoisotopic mass296.092773 Da
  • ChemSpider ID744425

More details:

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

1-Piperazinebutanoic acid, 4-(3-chlorophenyl)-γ-oxo- [ACD/Index Name]
4-[4-(3-Chlorophenyl)-1-piperazinyl]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[4-(3-Chlorphenyl)-1-piperazinyl]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[4-(3-chlorophényl)-1-pipérazinyl]-4-oxobutanoïque [French] [ACD/IUPAC Name]
4-(4-(3-chlorophenyl)piperazin-1-yl)-4-oxobutanoic acid
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
4-[4-(3-Chloro-phenyl)-piperazin-1-yl]-4-oxo-butyric acid
4-[4-(3-chlorophenyl)piperazino]-4-oxobutanoic acid
438616-45-6 [RN]
MFCD01354778 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-360/12120585 [DBID]
MLS000061512 [DBID]
SMR000070691 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 545.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 283.7±30.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 75.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 3.88
    ACD/KOC (pH 5.5): 52.54
    ACD/LogD (pH 7.4): -0.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 61 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 223.6±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  528.5
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.383E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -13.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5014
   Biowin2 (Non-Linear Model)     :   0.1082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2690
   Biowin6 (MITI Non-Linear Model):   0.0576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8319
 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):  8.43E-005 Pa (6.32E-007 mm Hg)
  Log Koa (Koawin est  ): 15.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0356 
       Octanol/air (Koa) model:  931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.9975 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.08
      Log Koc:  1.870 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.749E+012  hours   (1.562E+011 days)
    Half-Life from Model Lake :  4.09E+013  hours   (1.704E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       8.19e-009       1.68         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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