ChemSpider 2D Image | 1-(2-Methylphenyl)piperazine | C11H16N2


  • Molecular FormulaC11H16N2
  • Average mass176.258 Da
  • Monoisotopic mass176.131348 Da
  • ChemSpider ID83039

More details:

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

1-(2-Methylphenyl)piperazin [German] [ACD/IUPAC Name]
1-(2-Methylphenyl)piperazine [ACD/IUPAC Name]
1-(2-Méthylphényl)pipérazine [French] [ACD/IUPAC Name]
39512-51-1 [RN]
MFCD00040729 [MDL number]
Piperazine, 1-(2-methylphenyl)- [ACD/Index Name]
[39512-51-1] [RN]

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

Maybridge4_000133 [DBID]
MFCD00039030 [DBID]
NSC28784 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      45-48 °C Alfa Aesar
      47 °C Jean-Claude Bradley Open Melting Point Dataset 785
      45-48 °C Alfa Aesar B21705
      45-48 °C SynQuest
      45-48 °C SynQuest 3H32-1-91
    • Experimental Boiling Point:

      93-96 °C / 0.6 mmHg (334.9592-339.7643 °C / 760 mmHg) SynQuest
      136-138 °C / 10 mm (300.7794-303.5118 °C / 760 mmHg) Oakwood
      93-96 °C / 0.6 mmHg (334.9592-339.7643 °C / 760 mmHg) SynQuest 3H32-1-91
      136-138 °C / 10 mm (300.7794-303.5118 °C / 760 mmHg) Oakwood 009807
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-12457]
    • Safety:

      20/21/22 Novochemy [NC-12457]
      20/21/36/37/39 Novochemy [NC-12457]
      20-26-36/37/39-45 Alfa Aesar B21705
      34 Alfa Aesar B21705
      8 Alfa Aesar B21705
      Danger Alfa Aesar B21705
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B21705
      GHS07; GHS09 Novochemy [NC-12457]
      H304; H403 Novochemy [NC-12457]
      H314 Alfa Aesar B21705
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B21705
      P332+P313; P305+P351+P338 Novochemy [NC-12457]
      R22 Novochemy [NC-12457]
      R34,R41 SynQuest 3H32-1-91
      S22,S24/25,S26,S6/37/39,S45 SynQuest 3H32-1-91
      Warning Novochemy [NC-12457]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 301.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 138.8±15.5 °C
Index of Refraction: 1.540
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.70
Polar Surface Area: 15 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 174.0±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) =  2.09
    Log Kow (Exper. database match) =  2.14
       Exper. Ref:  Caccia,S et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000957  (Modified Grain method)
    Subcooled liquid VP: 0.00347 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):  8698
       log Kow used: 2.14 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.552E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (exp database)
  Log Kaw used:  -6.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6669
   Biowin2 (Non-Linear Model)     :   0.4925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2895
   Biowin6 (MITI Non-Linear Model):   0.1242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2950
 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):  0.463 Pa (0.00347 mm Hg)
  Log Koa (Koawin est  ): 8.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-006 
       Octanol/air (Koa) model:  6.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000234 
       Mackay model           :  0.000518 
       Octanol/air (Koa) model:  0.00528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.5274 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.972 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  550.1
      Log Koc:  2.740 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.948 (BCF = 8.867)
       log Kow used: 2.14 (expkow database)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.219E+004  hours   (2591 days)
    Half-Life from Model Lake : 6.785E+005  hours   (2.827E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.035           0.899        1000       
   Water     25.8            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 985 hr


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