ChemSpider 2D Image | 1-(2-methylallyl)piperazine | C8H16N2

1-(2-methylallyl)piperazine

  • Molecular FormulaC8H16N2
  • Average mass140.226 Da
  • Monoisotopic mass140.131348 Da
  • ChemSpider ID915990

More details:

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

1-(2-Methyl-2-propen-1-yl)piperazin [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propen-1-yl)piperazine [ACD/IUPAC Name]
1-(2-Méthyl-2-propén-1-yl)pipérazine [French] [ACD/IUPAC Name]
1-(2-methylallyl)piperazine
1-(2-Methyl-allyl)-piperazine
1-(2-methylprop-2-en-1-yl)piperazine
57184-27-7 [RN]
MFCD03030344 [MDL number]
Piperazine, 1-(2-methyl-2-propen-1-yl)- [ACD/Index Name]
1-(2-methylprop-2-en-1-yl)piperazine|piperazine, 1-(2-methyl-2-propenyl)-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 199.3±20.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.6±3.0 kJ/mol
    Flash Point: 72.9±12.7 °C
    Index of Refraction: 1.460
    Molar Refractivity: 43.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): -1.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.48
    Polar Surface Area: 15 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 26.5±3.0 dyne/cm
    Molar Volume: 159.0±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.182  (Modified Grain method)
    Subcooled liquid VP: 0.211 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):  1.747e+005
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.922E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -6.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6294
   Biowin2 (Non-Linear Model)     :   0.4761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3845
   Biowin6 (MITI Non-Linear Model):   0.2324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7422
 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):  28.1 Pa (0.211 mm Hg)
  Log Koa (Koawin est  ): 7.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  3.9E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-006 
       Mackay model           :  8.53E-006 
       Octanol/air (Koa) model:  0.000312 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.9583 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 6.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  353.4
      Log Koc:  2.548 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.975E+004  hours   (2906 days)
    Half-Life from Model Lake :  7.61E+005  hours   (3.171E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0516          1.06         1000       
   Water     47.2            900          1000       
   Soil      52.6            1.8e+003     1000       
   Sediment  0.0964          8.1e+003     0          
     Persistence Time: 723 hr

    Click to predict properties on the Chemicalize site


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