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ChemSpider 2D Image | 1-Z-Piperazine | C12H16N2O2

1-Z-Piperazine

  • Molecular FormulaC12H16N2O2
  • Average mass220.268 Da
  • Monoisotopic mass220.121185 Da
  • ChemSpider ID558638

More details:






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

1-(Benzyloxycarbonyl)piperazine
1-Cbz-piperazine
1-Pipérazinecarboxylate de benzyle [French] [ACD/IUPAC Name]
1-Piperazinecarboxylic acid, phenylmethyl ester [ACD/Index Name]
1-Z-Piperazine
31166-44-6 [RN]
Benzyl 1-piperazinecarboxylate [ACD/IUPAC Name]
Benzyl piperazine-1-carboxylate
Benzyl-1-piperazincarboxylat [German] [ACD/IUPAC Name]
[31166-44-6]
More...

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

MFCD00274317 [DBID]
456926_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-19902]
    • Safety:

      20/21/22 Novochemy [NC-19902]
      20/21/36/37/39 Novochemy [NC-19902]
      23-26-37-60 Alfa Aesar H56008
      36/37/38 Alfa Aesar H56008
      GHS07; GHS09 Novochemy [NC-19902]
      H315-H319-H335 Alfa Aesar H56008
      H332; H403 Novochemy [NC-19902]
      IRRITANT Matrix Scientific 074993
      Irritant SynQuest 4H56-1-370
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H56008
      P309+P311; P211; P242 Novochemy [NC-19902]
      Warning Alfa Aesar H56008
      Warning Novochemy [NC-19902]
      Xn Novochemy [NC-19902]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 352.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.9±24.6 °C
Index of Refraction: 1.547
Molar Refractivity: 60.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.43
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 3.91
ACD/KOC (pH 7.4): 67.65
Polar Surface Area: 42 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 191.9±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00031 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):  2.032e+004
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34016 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 :   2.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.934E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -10.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0041
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7717  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1109
   Biowin6 (MITI Non-Linear Model):   0.0931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2670
 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):  0.0413 Pa (0.00031 mm Hg)
  Log Koa (Koawin est  ): 11.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-005 
       Octanol/air (Koa) model:  0.083 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00261 
       Mackay model           :  0.00577 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.6286 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1911
      Log Koc:  3.281 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.703E-013  L/mol-sec
  Kb Half-Life at pH 8: 5.931E+010  years  
  Kb Half-Life at pH 7: 5.931E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.414 (BCF = 2.594)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.26E+008  hours   (1.775E+007 days)
    Half-Life from Model Lake : 4.647E+009  hours   (1.936E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.38e-005       2.26         1000       
   Water     33.8            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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