ChemSpider 2D Image | 4-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-4-oxobutanoic acid | C15H19ClN2O3

4-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-4-oxobutanoic acid

  • Molecular FormulaC15H19ClN2O3
  • Average mass310.776 Da
  • Monoisotopic mass310.108429 Da
  • ChemSpider ID570604

More details:

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

1-Piperazinebutanoic acid, 4-(5-chloro-2-methylphenyl)-γ-oxo- [ACD/Index Name]
4-[4-(5-Chlor-2-methylphenyl)-1-piperazinyl]-4-oxobutansäure [German] [ACD/IUPAC Name]
4-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-4-oxobutanoic acid [ACD/IUPAC Name]
Acide 4-[4-(5-chloro-2-méthylphényl)-1-pipérazinyl]-4-oxobutanoïque [French] [ACD/IUPAC Name]
4-(4-(5-chloro-2-methylphenyl)piperazin-1-yl)-4-oxobutanoic acid
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-oxobutanoic acid
4-[4-(5-Chloro-2-methyl-phenyl)-piperazin-1-yl]-4-oxo-butyric acid
4-[4-(5-chloro-2-methylphenyl)piperazinyl]-4-oxobutanoic acid
835598-74-8 [RN]
MFCD05241877

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

ASN 05675699 [DBID]
MLS000034938 [DBID]
SMR000005374 [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: 551.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 287.1±30.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 79.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 7.58
    ACD/KOC (pH 5.5): 84.87
    ACD/LogD (pH 7.4): -0.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.35
    Polar Surface Area: 61 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 239.9±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-009  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  149.2
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12166 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 :   2.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.551E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -13.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5494
   Biowin2 (Non-Linear Model)     :   0.1504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2605
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1083
 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):  4.33E-005 Pa (3.25E-007 mm Hg)
  Log Koa (Koawin est  ): 16.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0692 
       Octanol/air (Koa) model:  3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.4184 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.5
      Log Koc:  2.088 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.487E+012  hours   (1.453E+011 days)
    Half-Life from Model Lake : 3.804E+013  hours   (1.585E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       1.21e-008       1.46         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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