ChemSpider 2D Image | tert-butyl 4-(4-cyanophenyl)piperazine-1-carboxylate | C16H21N3O2

tert-butyl 4-(4-cyanophenyl)piperazine-1-carboxylate

  • Molecular FormulaC16H21N3O2
  • Average mass287.357 Da
  • Monoisotopic mass287.163391 Da
  • ChemSpider ID2074389

More details:






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

1-Piperazinecarboxylic acid, 4-(4-cyanophenyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-(4-cyanophenyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(4-cyanphenyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-(4-Cyanophényl)-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 4-(4-cyanophenyl)piperazine-1-carboxylate
17449-48-8 [RN]
186650-98-6 [RN]
1-Boc-4-(4-cyanophenyl)piperazine
1-Boc-4-Phenylpiperazine
4-(Piperazin-4-yl)benzonitrile, N1-BOC protected
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00168454 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 445.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.4±27.3 °C
Index of Refraction: 1.571
Molar Refractivity: 80.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.82
ACD/KOC (pH 5.5): 763.87
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.85
ACD/KOC (pH 7.4): 764.09
Polar Surface Area: 57 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 245.2±5.0 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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-007  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  22.02
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.472E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -9.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6081
   Biowin2 (Non-Linear Model)     :   0.6537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9681  (months      )
   Biowin4 (Primary Survey Model) :   3.1201  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0188
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6735
 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):  0.00217 Pa (1.63E-005 mm Hg)
  Log Koa (Koawin est  ): 12.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0475 
       Mackay model           :  0.0994 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6796 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  723.8
      Log Koc:  2.860 

 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 = 1.603 (BCF = 40.11)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.376E+008  hours   (1.407E+007 days)
    Half-Life from Model Lake : 3.683E+009  hours   (1.534E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       1.59e-005       3.79         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr




                    

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