ChemSpider 2D Image | 1-Boc-3-ethylpiperazine | C11H22N2O2

1-Boc-3-ethylpiperazine

  • Molecular FormulaC11H22N2O2
  • Average mass214.305 Da
  • Monoisotopic mass214.168121 Da
  • ChemSpider ID11228399

More details:

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

1-Boc-3-ethylpiperazine
438049-35-5 [RN]
tert-Butyl 3-ethylpiperazine-1-carboxylate
(R)-1-Boc-3-Ethylpiperazine
(S)-1-BOC-3-ETHYL-PIPERAZINE
(S)-1-N-Boc-3-ethylpiperazine
[438049-35-5] [RN]
1-(4-methoxyphenyl)prop-2-en-1-ol
1-(tert-Butoxycarbonyl)-3-ethylpiperazine
1-Boc- 3-ethyl-piperazine
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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: 1.0±0.1 g/cm3
    Boiling Point: 286.7±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.6±3.0 kJ/mol
    Flash Point: 127.2±20.4 °C
    Index of Refraction: 1.457
    Molar Refractivity: 59.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): -0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.33
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 3.87
    ACD/KOC (pH 7.4): 64.96
    Polar Surface Area: 42 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 31.1±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00125  (Modified Grain method)
    Subcooled liquid VP: 0.00438 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):  7219
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47744 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 :   1.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.883E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -8.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6950
   Biowin2 (Non-Linear Model)     :   0.5894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4912  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2547
   Biowin6 (MITI Non-Linear Model):   0.1150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0663
 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):  0.584 Pa (0.00438 mm Hg)
  Log Koa (Koawin est  ): 10.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E-006 
       Octanol/air (Koa) model:  0.0059 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000186 
       Mackay model           :  0.000411 
       Octanol/air (Koa) model:  0.321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.7300 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  604.9
      Log Koc:  2.782 

 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 = 0.848 (BCF = 7.04)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.241E+006  hours   (3.434E+005 days)
    Half-Life from Model Lake : 8.991E+007  hours   (3.746E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.000987        2.09         1000       
   Water     22.9            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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