ChemSpider 2D Image | 4-[4-(2-Methoxyphenyl)-1-piperazinyl]-4-oxobutanoic acid | C15H20N2O4

4-[4-(2-Methoxyphenyl)-1-piperazinyl]-4-oxobutanoic acid

  • Molecular FormulaC15H20N2O4
  • Average mass292.330 Da
  • Monoisotopic mass292.142303 Da
  • ChemSpider ID718845

More details:

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

1-Piperazinebutanoic acid, 4-(2-methoxyphenyl)-γ-oxo- [ACD/Index Name]
4-[4-(2-Methoxyphenyl)-1-piperazinyl]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[4-(2-Methoxyphenyl)-1-piperazinyl]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[4-(2-méthoxyphényl)-1-pipérazinyl]-4-oxobutanoïque [French] [ACD/IUPAC Name]
4-(4-(2-methoxyphenyl)piperazin-1-yl)-4-oxobutanoic acid
4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-4-oxo-butyric acid
4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-4-oxo-butyricacid
4-[4-(2-methoxyphenyl)piperazinyl]-4-oxobutanoic acid
4-{4-[2-(methyloxy)phenyl]piperazin-1-yl}-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00587278 [DBID]
AG-690/10107044 [DBID]
BAS 00546760 [DBID]
Cerep_001993 [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: 536.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 278.2±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.13
ACD/LogD (pH 7.4): -1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 235.7±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-009  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  1698
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88803 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 :   2.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.039E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -15.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8179
   Biowin2 (Non-Linear Model)     :   0.9018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8061  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4716
   Biowin6 (MITI Non-Linear Model):   0.2488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3312
 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):  6.35E-005 Pa (4.76E-007 mm Hg)
  Log Koa (Koawin est  ): 16.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0473 
       Octanol/air (Koa) model:  3.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.631 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.5025 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.23
      Log Koc:  1.522 

 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: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.678E+013  hours   (1.949E+012 days)
    Half-Life from Model Lake : 5.103E+014  hours   (2.126E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.2e-010        1.45         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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