ChemSpider 2D Image | 2-(4-Propyl-1-piperazinyl)ethanamine | C9H21N3

2-(4-Propyl-1-piperazinyl)ethanamine

  • Molecular FormulaC9H21N3
  • Average mass171.283 Da
  • Monoisotopic mass171.173553 Da
  • ChemSpider ID8996372

More details:

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

1-Piperazineethanamine, 4-propyl- [ACD/Index Name]
1-Piperazineethanamine,4-propyl-(9CI)
2-(4-Propyl-1-piperazinyl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Propyl-1-piperazinyl)ethanamine [ACD/IUPAC Name]
2-(4-Propyl-1-pipérazinyl)éthanamine [French] [ACD/IUPAC Name]
2-(4-PROPYLPIPERAZIN-1-YL)ETHAN-1-AMINE
2-(4-Propylpiperazin-1-yl)ethanamine
4489-50-3 [RN]
[4489-50-3] [RN]
1-Piperazineethanamine, 4-propyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09735930 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 262.9±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 111.5±13.2 °C
    Index of Refraction: 1.482
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.23
    ACD/LogD (pH 5.5): -4.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 33 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 33.8±3.0 dyne/cm
    Molar Volume: 183.9±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00809  (Modified Grain method)
    Subcooled liquid VP: 0.0196 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: -0.37 (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 :   2.55E-012  atm-m3/mole
   Group Method:   1.94E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -9.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4093
   Biowin2 (Non-Linear Model)     :   0.0596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3355  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0679  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3432
   Biowin6 (MITI Non-Linear Model):   0.1545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5920
 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):  2.61 Pa (0.0196 mm Hg)
  Log Koa (Koawin est  ): 9.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  0.001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-005 
       Mackay model           :  9.18E-005 
       Octanol/air (Koa) model:  0.0744 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.1043 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  744.6
      Log Koc:  2.872 

 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: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.95E+009  hours   (1.646E+008 days)
    Half-Life from Model Lake : 4.309E+010  hours   (1.795E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.71e-006       1.12         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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