ChemSpider 2D Image | 2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-2-(p-tolyl)acetic acid | C18H26N2O4

2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-2-(p-tolyl)acetic acid

  • Molecular FormulaC18H26N2O4
  • Average mass334.410 Da
  • Monoisotopic mass334.189270 Da
  • ChemSpider ID2042946

More details:

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

(4-Methylphenyl)(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)acetic acid [ACD/IUPAC Name]
(4-Methylphenyl)(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)essigsäure [German] [ACD/IUPAC Name]
[4-(tert-Butoxycarbonyl)piperazin-1-yl](4-methylphenyl)acetic acid
1-Piperazineacetic acid, 4-[(1,1-dimethylethoxy)carbonyl]-α-(4-methylphenyl)- [ACD/Index Name]
2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-2-(p-tolyl)acetic acid
2-{4-[(tert-butyl)oxycarbonyl]piperazinyl}-2-(4-methylphenyl)acetic acid
885274-11-3 [RN]
Acide (4-méthylphényl)(4-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1-pipérazinyl)acétique [French] [ACD/IUPAC Name]
[4-(tert-butoxycarbonyl)piperazin-1-yl](4-methylphenyl)aceticacid
[885274-11-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01862501 [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: 452.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 227.2±28.7 °C
    Index of Refraction: 1.555
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 1.38
    ACD/KOC (pH 5.5): 11.62
    ACD/LogD (pH 7.4): -0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 70 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 282.2±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  15.74
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.553 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 :   1.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.901E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -13.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4060
   Biowin2 (Non-Linear Model)     :   0.0306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2363  (months      )
   Biowin4 (Primary Survey Model) :   3.4345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0176
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8254
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 13.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  18.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1152 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1465
      Log Koc:  3.166 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.261E+011  hours   (2.609E+010 days)
    Half-Life from Model Lake :  6.83E+012  hours   (2.846E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.87e-006       2            1000       
   Water     46              1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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