ChemSpider 2D Image | 1-[4-(2-Aminoethyl)-1-piperazinyl]-2-propanol | C9H21N3O

1-[4-(2-Aminoethyl)-1-piperazinyl]-2-propanol

  • Molecular FormulaC9H21N3O
  • Average mass187.283 Da
  • Monoisotopic mass187.168457 Da
  • ChemSpider ID11380022

More details:

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

1-[4-(2-Aminoethyl)-1-piperazinyl]-2-propanol [ACD/IUPAC Name]
1-[4-(2-Aminoethyl)-1-piperazinyl]-2-propanol [German] [ACD/IUPAC Name]
1-[4-(2-Aminoéthyl)-1-pipérazinyl]-2-propanol [French] [ACD/IUPAC Name]
1-Piperazineethanol, 4-(2-aminoethyl)-α-methyl- [ACD/Index Name]
55467-89-5 [RN]
1-(4-(2-aminoethyl)piperazin-1-yl)propan-2-ol
1-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PROPAN-2-OL
1-Piperazineethanol, 4-(2-aminoethyl)--α--methyl- (9CI)
1-Piperazineethanol,4-(2-aminoethyl)--??--methyl-(9CI)
1-Piperazineethanol,4-(2-aminoethyl)--α--methyl-(9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 312.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.2±6.0 kJ/mol
Flash Point: 142.9±23.7 °C
Index of Refraction: 1.505
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.21
ACD/LogD (pH 5.5): -5.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 53 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 181.8±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) =  -1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000129 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: -1.91 (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 :   9.33E-017  atm-m3/mole
   Group Method:   3.70E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.309E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.91  (KowWin est)
  Log Kaw used:  -14.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5604
   Biowin2 (Non-Linear Model)     :   0.1337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1743  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3566
   Biowin6 (MITI Non-Linear Model):   0.1562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6511
 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):  0.0172 Pa (0.000129 mm Hg)
  Log Koa (Koawin est  ): 12.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000174 
       Octanol/air (Koa) model:  0.793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00626 
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.4472 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.01 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.82
      Log Koc:  1.542 

 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: -1.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.166E+014  hours   (9.023E+012 days)
    Half-Life from Model Lake : 2.362E+015  hours   (9.843E+013 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       5.23e-011       1.09         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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