ChemSpider 2D Image | 2-(1-Methyl-2-piperazinyl)ethanol | C7H16N2O

2-(1-Methyl-2-piperazinyl)ethanol

  • Molecular FormulaC7H16N2O
  • Average mass144.215 Da
  • Monoisotopic mass144.126266 Da
  • ChemSpider ID4985123

More details:

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

2-(1-Methyl-2-piperazinyl)ethanol [ACD/IUPAC Name]
2-(1-Methyl-2-piperazinyl)ethanol [German] [ACD/IUPAC Name]
2-(1-Méthyl-2-pipérazinyl)éthanol [French] [ACD/IUPAC Name]
2-(1-methylpiperazin-2-yl)ethan-1-ol
2-(1-methylpiperazin-2-yl)ethanol
2-(1-Methyl-piperazin-2-yl)-ethanol
2-Piperazineethanol, 1-methyl- [ACD/Index Name]
889939-92-8 [RN]
[889939-92-8] [RN]
135782-19-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08060027 [DBID]
BAS 12819721 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 239.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±6.0 kJ/mol
    Flash Point: 98.5±20.4 °C
    Index of Refraction: 1.463
    Molar Refractivity: 40.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.69
    ACD/LogD (pH 5.5): -3.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 36 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 30.9±3.0 dyne/cm
    Molar Volume: 148.6±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) =  -1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00073  (Modified Grain method)
    Subcooled liquid VP: 0.00169 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):  1e+006
       log Kow used: -1.14 (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 :   3.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.14  (KowWin est)
  Log Kaw used:  -10.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7862
   Biowin2 (Non-Linear Model)     :   0.7242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8101  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5636
   Biowin6 (MITI Non-Linear Model):   0.4257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2769
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.225 Pa (0.00169 mm Hg)
  Log Koa (Koawin est  ): 9.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  0.0014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000481 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.1866 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.43
      Log Koc:  1.058 

 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: -1.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.261E+009  hours   (9.42E+007 days)
    Half-Life from Model Lake : 2.466E+010  hours   (1.028E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.33e-006       1.32         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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