ChemSpider 2D Image | Tert-Butyl 4-Phenylpiperazine-1-Carboxylate | C15H22N2O2

Tert-Butyl 4-Phenylpiperazine-1-Carboxylate

  • Molecular FormulaC15H22N2O2
  • Average mass262.347 Da
  • Monoisotopic mass262.168121 Da
  • ChemSpider ID14016692

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

1,1-Dimethylethyl 4-phenyl-1-piperazinecarboxylate
1-Piperazinecarboxylic acid, 4-phenyl-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-phenyl-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-phenyl-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-Phényl-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
77278-63-8 [RN]
Tert-Butyl 4-Phenylpiperazine-1-Carboxylate
[77278-63-8] [RN]
1-Boc-4-Phenylpiperazine
1-Piperazinecarboxylicacid, 4-phenyl-, 1,1-dimethylethyl 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±0.0 g/cm3
    Boiling Point: 372.2±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±0.0 kJ/mol
    Flash Point: 178.9±0.0 °C
    Index of Refraction: 1.536
    Molar Refractivity: 74.8±0.0 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.37
    ACD/KOC (pH 5.5): 399.95
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.56
    ACD/KOC (pH 7.4): 402.37
    Polar Surface Area: 33 Å2
    Polarizability: 29.7±0.0 10-24cm3
    Surface Tension: 41.5±0.0 dyne/cm
    Molar Volume: 239.9±0.0 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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000215 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):  23.09
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  552.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.917E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -7.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4411
   Biowin2 (Non-Linear Model)     :   0.1354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1278  (months      )
   Biowin4 (Primary Survey Model) :   3.2263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0078
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5507
 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):  0.0287 Pa (0.000215 mm Hg)
  Log Koa (Koawin est  ): 11.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  0.0545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00377 
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  0.813 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.3570 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1220
      Log Koc:  3.086 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.952 (BCF = 89.56)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.119E+006  hours   (1.3E+005 days)
    Half-Life from Model Lake : 3.403E+007  hours   (1.418E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.00143         1.36         1000       
   Water     9.5             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.703           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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