ChemSpider 2D Image | 3-[4-(2-Aminoethyl)-1-piperazinyl]-1-propanol | C9H21N3O

3-[4-(2-Aminoethyl)-1-piperazinyl]-1-propanol

  • Molecular FormulaC9H21N3O
  • Average mass187.283 Da
  • Monoisotopic mass187.168457 Da
  • ChemSpider ID9994454

More details:

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

1-Piperazinepropanol, 4-(2-aminoethyl)- [ACD/Index Name]
3-[4-(2-Aminoethyl)-1-piperazinyl]-1-propanol [ACD/IUPAC Name]
3-[4-(2-Aminoethyl)-1-piperazinyl]-1-propanol [German] [ACD/IUPAC Name]
3-[4-(2-Aminoéthyl)-1-pipérazinyl]-1-propanol [French] [ACD/IUPAC Name]
145708-28-7 [RN]
1-Piperazinepropanol, 4-(2-aminoethyl)- (9CI)
1-Piperazinepropanol,4-(2-aminoethyl)-(9CI)
3-(4-(2-aminoethyl)piperazin-1-yl)propan-1-ol
3-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PROPAN-1-OL
MFCD16072022

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

Density: 1.0±0.1 g/cm3
Boiling Point: 319.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.0±6.0 kJ/mol
Flash Point: 146.9±25.1 °C
Index of Refraction: 1.506
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.15
ACD/LogD (pH 5.5): -5.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.92
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: 41.5±3.0 dyne/cm
Molar Volume: 181.4±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) =  -1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-006  (Modified Grain method)
    Subcooled liquid VP: 5.51E-005 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: -1.84 (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:   2.23E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.149E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.84  (KowWin est)
  Log Kaw used:  -14.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.579
      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)    :   0.5057
   Biowin6 (MITI Non-Linear Model):   0.3214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3537
 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):  0.00735 Pa (5.51E-005 mm Hg)
  Log Koa (Koawin est  ): 12.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000408 
       Octanol/air (Koa) model:  0.931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0145 
       Mackay model           :  0.0316 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.3621 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.54
      Log Koc:  1.618 

 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: -1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.593E+014  hours   (1.497E+013 days)
    Half-Life from Model Lake :  3.92E+015  hours   (1.633E+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       3.18e-011       1.1          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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