ChemSpider 2D Image | (R)-4-N-Boc-piperazine-2-carboxylic acid methyl ester | C11H20N2O4

(R)-4-N-Boc-piperazine-2-carboxylic acid methyl ester

  • Molecular FormulaC11H20N2O4
  • Average mass244.288 Da
  • Monoisotopic mass244.142303 Da
  • ChemSpider ID5027796

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-1,3-Pipérazinedicarboxylate de 3-méthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
(R)-4-N-Boc-piperazine-2-carboxylic acid methyl ester
1-(1,1-Dimethylethyl) 3-methyl (3R)-1,3-piperazinedicarboxylate
1-tert-Butyl 3-methyl (3R)-piperazine-1,3-dicarboxylate
3-Methyl 1-(2-methyl-2-propanyl) (3R)-1,3-piperazinedicarboxylate [ACD/IUPAC Name]
3-Methyl-1-(2-methyl-2-propanyl)-(3R)-1,3-piperazindicarboxylat [German] [ACD/IUPAC Name]
438631-77-7 [RN]
(R)-1-N-Boc-3-piperazinecarboxylic acid methyl ester
(R)-1-N-Boc-piperazine-3-carboxylic acid methyl ester
(R)-1-tert-butyl 3-methyl piperazine-1,3-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD04115325 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 321.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 148.1±26.5 °C
    Index of Refraction: 1.472
    Molar Refractivity: 61.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.73
    ACD/LogD (pH 5.5): 0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.88
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 3.75
    ACD/KOC (pH 7.4): 86.97
    Polar Surface Area: 68 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 37.7±3.0 dyne/cm
    Molar Volume: 218.3±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00084  (Modified Grain method)
    Subcooled liquid VP: 0.00228 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):  8.476e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.056e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.186E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -9.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8549
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8077  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4598
   Biowin6 (MITI Non-Linear Model):   0.2912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2121
 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):  0.304 Pa (0.00228 mm Hg)
  Log Koa (Koawin est  ): 10.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-006 
       Octanol/air (Koa) model:  0.00796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000356 
       Mackay model           :  0.000789 
       Octanol/air (Koa) model:  0.389 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.2152 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.58
      Log Koc:  1.957 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.268E+008  hours   (1.362E+007 days)
    Half-Life from Model Lake : 3.565E+009  hours   (1.486E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.8e-005        2.54         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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