ChemSpider 2D Image | 2-(4-Boc-piperazinyl)-4-phenylbutanoic acid | C19H28N2O4

2-(4-Boc-piperazinyl)-4-phenylbutanoic acid

  • Molecular FormulaC19H28N2O4
  • Average mass348.437 Da
  • Monoisotopic mass348.204895 Da
  • ChemSpider ID2042960

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

1-Piperazineacetic acid, 4-[(1,1-dimethylethoxy)carbonyl]-α-(2-phenylethyl)- [ACD/Index Name]
2-(4-(tert-butoxycarbonyl)piperazin-1-yl)-4-phenylbutanoic acid
2-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)-4-phenylbutanoic acid [ACD/IUPAC Name]
2-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)-4-phenylbutansäure [German] [ACD/IUPAC Name]
2-(4-Boc-piperazinyl)-4-phenylbutanoic acid
2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-4-phenylbutanoic acid
885274-45-3 [RN]
Acide 2-(4-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1-pipérazinyl)-4-phénylbutanoïque [French] [ACD/IUPAC Name]
[885274-45-3] [RN]
137551-38-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD01862502 [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: 487.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 248.7±28.7 °C
    Index of Refraction: 1.546
    Molar Refractivity: 94.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 1.13
    ACD/KOC (pH 5.5): 9.75
    ACD/LogD (pH 7.4): 0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.51
    Polar Surface Area: 70 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 299.7±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-012  (Modified Grain method)
    Subcooled liquid VP: 5.31E-009 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):  5.513
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.309 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.728E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -12.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5275
   Biowin2 (Non-Linear Model)     :   0.1351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2273  (months      )
   Biowin4 (Primary Survey Model) :   3.4191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1397
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6256
 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):  7.08E-007 Pa (5.31E-009 mm Hg)
  Log Koa (Koawin est  ): 14.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24 
       Octanol/air (Koa) model:  31.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.3729 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3014
      Log Koc:  3.479 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.989E+011  hours   (1.662E+010 days)
    Half-Life from Model Lake : 4.351E+012  hours   (1.813E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.14e-005       1.94         1000       
   Water     41              1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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