ChemSpider 2D Image | tert-butyl 2-methylpiperazine-1-carboxylate | C10H20N2O2

tert-butyl 2-methylpiperazine-1-carboxylate

  • Molecular FormulaC10H20N2O2
  • Average mass200.278 Da
  • Monoisotopic mass200.152481 Da
  • ChemSpider ID11633213

More details:

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

120737-78-2 [RN]
2-Méthyl-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-methyl-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-methyl-1-piperazincarboxylat [German] [ACD/IUPAC Name]
tert-butyl 2-methylpiperazine-1-carboxylate
(±)-1-n-boc-2-methyl piperazine
(R)-1-N-Boc-2-methylpiperazine
(R)-tert-butyl 2-methylpiperazine-1-carboxylate
(S)-1-BOC-2-Methylpiperazine
(S)-1-N-Boc-2-methylpiperazine
More...

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

499862 Sigma-Aldrich [DBID]
CCRIS 4693 [DBID]
MFCD02179168 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 268.7±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.7±3.0 kJ/mol
    Flash Point: 116.3±20.4 °C
    Index of Refraction: 1.459
    Molar Refractivity: 54.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): -0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.12
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 2.97
    ACD/KOC (pH 7.4): 54.31
    Polar Surface Area: 42 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 31.4±3.0 dyne/cm
    Molar Volume: 200.7±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00364  (Modified Grain method)
    Subcooled liquid VP: 0.0101 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):  2.242e+004
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5365e+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 :   7.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.278E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -8.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7016
   Biowin2 (Non-Linear Model)     :   0.6366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2470
   Biowin6 (MITI Non-Linear Model):   0.1125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0403
 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):  1.35 Pa (0.0101 mm Hg)
  Log Koa (Koawin est  ): 10.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  0.00254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-005 
       Mackay model           :  0.000178 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.2498 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  319.6
      Log Koc:  2.505 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.813E-015  L/mol-sec
  Kb Half-Life at pH 8: 2.492E+012  years  
  Kb Half-Life at pH 7: 2.492E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.469 (BCF = 2.947)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+007  hours   (4.409E+005 days)
    Half-Life from Model Lake : 1.154E+008  hours   (4.81E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000887        2.25         1000       
   Water     32.6            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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