ChemSpider 2D Image | (S)-4-Boc-Piperazine-2-carboxylic acid tert-butylamide | C14H27N3O3

(S)-4-Boc-Piperazine-2-carboxylic acid tert-butylamide

  • Molecular FormulaC14H27N3O3
  • Average mass285.383 Da
  • Monoisotopic mass285.205231 Da
  • ChemSpider ID8057985

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-[(2-Méthyl-2-propanyl)carbamoyl]-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(S)-4-Boc-Piperazine-2-carboxylic acid tert-butylamide
(S)-tert-butyl 3-(tert-butylcarbamoyl)piperazine-1-carboxylate
150323-35-6 [RN]
1-Piperazinecarboxylic acid, 3-[[(1,1-dimethylethyl)amino]carbonyl]-, 1,1-dimethylethyl ester, (3S)- [ACD/Index Name]
2-Methyl-2-propanyl (3S)-3-[(2-methyl-2-propanyl)carbamoyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3S)-3-[(2-methyl-2-propanyl)carbamoyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
tert-butyl (3S)-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
(3s)-(+)-1-boc-3-(t-butylcarboxamido)piperazine
(3S)-3-(((1,1-Dimethylethyl)amino)carbonyl)-1-piperazinecarboxylic acid 1,1-dimethylethyl ester
More...

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

CCRIS 4693 [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: 437.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.1±27.3 °C
    Index of Refraction: 1.480
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.73
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.98
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 4.50
    ACD/KOC (pH 7.4): 99.33
    Polar Surface Area: 71 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 270.4±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-007  (Modified Grain method)
    Subcooled liquid VP: 3.99E-006 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):  1250
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.605E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -10.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6873
   Biowin2 (Non-Linear Model)     :   0.5794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0678  (months      )
   Biowin4 (Primary Survey Model) :   3.5714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1889
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0210
 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):  0.000532 Pa (3.99E-006 mm Hg)
  Log Koa (Koawin est  ): 11.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00564 
       Octanol/air (Koa) model:  0.0748 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  0.857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.4671 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  871.1
      Log Koc:  2.940 

 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 = 0.271 (BCF = 1.867)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.775E+008  hours   (2.823E+007 days)
    Half-Life from Model Lake :  7.39E+009  hours   (3.079E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.83e-005       1.9          1000       
   Water     39.4            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement