ChemSpider 2D Image | 4-Fmoc-piperazine-2-carboxylic acid | C20H20N2O4

4-Fmoc-piperazine-2-carboxylic acid

  • Molecular FormulaC20H20N2O4
  • Average mass352.384 Da
  • Monoisotopic mass352.142303 Da
  • ChemSpider ID3391526

More details:

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

1,3-Piperazinedicarboxylic acid, 1-(9H-fluoren-9-ylmethyl) ester [ACD/Index Name]
219312-90-0 [RN]
4-(((9H-Fluoren-9-yl)methoxy)carbonyl)piperazine-2-carboxylic acid
4-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-piperazincarbonsäure [German] [ACD/IUPAC Name]
4-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-piperazinecarboxylic acid [ACD/IUPAC Name]
4-[(9H-Fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid
4-Fmoc-piperazine-2-carboxylic acid
Acide 4-[(9H-fluorén-9-ylméthoxy)carbonyl]-2-pipérazinecarboxylique [French] [ACD/IUPAC Name]
(2R)-4-[9H-fluoren-9-ylmethoxy(oxo)methyl]-2-piperazin-1-iumcarboxylate
[219312-90-0] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 580.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 304.8±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 94.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.72
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.30
    Polar Surface Area: 79 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 267.8±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-014  (Modified Grain method)
    Subcooled liquid VP: 7.33E-011 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):  0.1275
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.189 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 :   1.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -15.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9405
   Biowin2 (Non-Linear Model)     :   0.7932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8933  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0118
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0607
 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):  9.77E-009 Pa (7.33E-011 mm Hg)
  Log Koa (Koawin est  ): 15.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  307 
       Octanol/air (Koa) model:  861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9741 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.19E+004
      Log Koc:  4.076 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.405E-016  L/mol-sec
  Kb Half-Life at pH 8: 6.450E+013  years  
  Kb Half-Life at pH 7: 6.450E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.726E+013  hours   (4.053E+012 days)
    Half-Life from Model Lake : 1.061E+015  hours   (4.421E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.94e-006       2.04         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

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