ChemSpider 2D Image | Tert-Butyl 4-methyl-3-oxopiperazine-1-carboxylate | C10H18N2O3

Tert-Butyl 4-methyl-3-oxopiperazine-1-carboxylate

  • Molecular FormulaC10H18N2O3
  • Average mass214.262 Da
  • Monoisotopic mass214.131744 Da
  • ChemSpider ID13730663

More details:

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

109384-26-1 [RN]
1-Piperazinecarboxylic acid, 4-methyl-3-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-methyl-3-oxo-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-methyl-3-oxo-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-Méthyl-3-oxo-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Tert-Butyl 4-methyl-3-oxopiperazine-1-carboxylate
[109384-26-1] [RN]
1-tert-Butoxycarbonyl-4-methyl-3-oxopiperazine
4-methyl-3-(3-thienylmethyl)-1H-1,2,4-triazole-5-thione
4-Methyl-3-oxopiperazine-1-carboxylic acid tert-butyl ester
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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: 333.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.6±3.0 kJ/mol
    Flash Point: 155.5±25.9 °C
    Index of Refraction: 1.486
    Molar Refractivity: 55.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 2.09
    ACD/KOC (pH 5.5): 59.04
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 2.09
    ACD/KOC (pH 7.4): 59.04
    Polar Surface Area: 50 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 192.3±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000501 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):  1007
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1398e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.974E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -6.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7513
   Biowin2 (Non-Linear Model)     :   0.8747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7842  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2863
   Biowin6 (MITI Non-Linear Model):   0.2371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7444
 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):  0.0668 Pa (0.000501 mm Hg)
  Log Koa (Koawin est  ): 7.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E-005 
       Octanol/air (Koa) model:  2.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00162 
       Mackay model           :  0.00358 
       Octanol/air (Koa) model:  0.00021 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3395 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0026 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.95
      Log Koc:  1.903 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.620E-017  L/mol-sec
  Kb Half-Life at pH 8: 2.548E+014  years  
  Kb Half-Life at pH 7: 2.548E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.879E+005  hours   (7831 days)
    Half-Life from Model Lake :  2.05E+006  hours   (8.544E+004 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       0.0567          6.88         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0899          8.1e+003     0          
     Persistence Time: 923 hr

    Click to predict properties on the Chemicalize site


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