ChemSpider 2D Image | 1-Amino-3-(4-methyl-1-piperazinyl)-2-propanol | C8H19N3O

1-Amino-3-(4-methyl-1-piperazinyl)-2-propanol

  • Molecular FormulaC8H19N3O
  • Average mass173.256 Da
  • Monoisotopic mass173.152817 Da
  • ChemSpider ID16808380

More details:

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

1-Amino-3-(4-methyl-1-piperazinyl)-2-propanol [ACD/IUPAC Name]
1-Amino-3-(4-methyl-1-piperazinyl)-2-propanol [German] [ACD/IUPAC Name]
1-Amino-3-(4-méthyl-1-pipérazinyl)-2-propanol [French] [ACD/IUPAC Name]
1-Piperazineethanol, α-(aminomethyl)-4-methyl- [ACD/Index Name]
39849-48-4 [RN]
1-amino-3-(4-methylpiperazin-1-yl)propan-2-ol
1-Piperazineethanol, -α--(aminomethyl)-4-methyl- (9CI)
1-Piperazineethanol,-??--(aminomethyl)-4-methyl-(9CI)
1-piperazineethanol,a-(aminomethyl)-4-methyl-
1-Piperazineethanol,-α--(aminomethyl)-4-methyl-(9CI)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 278.0±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±6.0 kJ/mol
    Flash Point: 122.0±24.3 °C
    Index of Refraction: 1.512
    Molar Refractivity: 49.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.17
    ACD/LogD (pH 5.5): -5.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 53 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 164.2±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) =  -2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000337 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: -2.40 (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 :   7.03E-017  atm-m3/mole
   Group Method:   3.08E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.915E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.40  (KowWin est)
  Log Kaw used:  -14.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5671
   Biowin2 (Non-Linear Model)     :   0.1585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3489
   Biowin6 (MITI Non-Linear Model):   0.1530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6771
 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):  0.0449 Pa (0.000337 mm Hg)
  Log Koa (Koawin est  ): 12.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-005 
       Octanol/air (Koa) model:  0.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00241 
       Mackay model           :  0.00531 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.7816 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.88
      Log Koc:  1.276 

 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: -2.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.502E+014  hours   (1.043E+013 days)
    Half-Life from Model Lake :  2.73E+015  hours   (1.137E+014 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       4.33e-011       1.12         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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