ChemSpider 2D Image | tert-butyl 3-[4-(dimethylamino)phenyl]piperazine-1-carboxylate | C17H27N3O2

tert-butyl 3-[4-(dimethylamino)phenyl]piperazine-1-carboxylate

  • Molecular FormulaC17H27N3O2
  • Average mass305.415 Da
  • Monoisotopic mass305.210327 Da
  • ChemSpider ID20572103

More details:

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

1-Piperazinecarboxylic acid, 3-[4-(dimethylamino)phenyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3-[4-(dimethylamino)phenyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-[4-(dimethylamino)phenyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
3-[4-(Diméthylamino)phényl]-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
904814-43-3 [RN]
tert-butyl 3-[4-(dimethylamino)phenyl]piperazine-1-carboxylate
1-Boc-3-(4-Dimethylaminophenyl)piperazine
3-(4-dimethylaminophenyl)piperazine-1-carboxylic acid tert-butyl ester
3-(4-Dimethylamino-phenyl)-piperazine-1-carboxylic acid tertier-butyl ester
atoms 22 bonds 23
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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: 429.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.7±28.7 °C
    Index of Refraction: 1.541
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.54
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 7.51
    ACD/KOC (pH 7.4): 81.79
    Polar Surface Area: 45 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 282.9±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-007  (Modified Grain method)
    Subcooled liquid VP: 1.53E-005 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):  378.2
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7944.3 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 :   7.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.150E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -11.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4463
   Biowin2 (Non-Linear Model)     :   0.0409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0350  (months      )
   Biowin4 (Primary Survey Model) :   3.2026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1395
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5022
 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):  0.00204 Pa (1.53E-005 mm Hg)
  Log Koa (Koawin est  ): 14.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  64.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0504 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.8394 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.154 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3401
      Log Koc:  3.532 

 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 = 1.543 (BCF = 34.91)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+010  hours   (5.632E+008 days)
    Half-Life from Model Lake : 1.475E+011  hours   (6.144E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       4.16e-007       0.805        1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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