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ChemSpider 2D Image | 1-BOC-Piperazine | C9H18N2O2

1-BOC-Piperazine

  • Molecular FormulaC9H18N2O2
  • Average mass186.251 Da
  • Monoisotopic mass186.136826 Da
  • ChemSpider ID126561

More details:






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

1-BOC-Piperazine
1-Pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1-Piperazinecarboxylic acid, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-1-piperazincarboxylat [German] [ACD/IUPAC Name]
57260-71-6 [RN]
611-489-0 [EINECS]
N-Boc-piperazine; tert-butyl piperazine-1-carboxylate
t-Butyl 1-piperazincarboxylate
tert-butyl piperazine-1-carboxylate
More...

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

15502_FLUKA [DBID]
343536_ALDRICH [DBID]
AM-1697 [DBID]
BR-49934 [DBID]
e2 [DBID]
MFCD00075265 [DBID]
TL8003687 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 258.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 109.8±20.4 °C
Index of Refraction: 1.467
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 30.67
Polar Surface Area: 42 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 180.7±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00793  (Modified Grain method)
    Subcooled liquid VP: 0.0188 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):  5.996e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7202e+005 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 :   5.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.241E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -8.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7083
   Biowin2 (Non-Linear Model)     :   0.6813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2956
   Biowin6 (MITI Non-Linear Model):   0.2119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0396
 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):  2.51 Pa (0.0188 mm Hg)
  Log Koa (Koawin est  ): 9.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  0.00128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-005 
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  0.093 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8022 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.3
      Log Koc:  2.286 

 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 = 0.148 (BCF = 1.406)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+007  hours   (5.643E+005 days)
    Half-Life from Model Lake : 1.477E+008  hours   (6.156E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000746        2.45         1000       
   Water     39.5            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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