ChemSpider 2D Image | Propargyldipropylamine | C9H17N

Propargyldipropylamine

  • Molecular FormulaC9H17N
  • Average mass139.238 Da
  • Monoisotopic mass139.136093 Da
  • ChemSpider ID122335

More details:

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

2-Propyn-1-amine, N,N-dipropyl- [ACD/Index Name]
MFCD00041626 [MDL number]
N,N-Dipropyl-2-propin-1-amin [German] [ACD/IUPAC Name]
N,N-Dipropyl-2-propyn-1-amine [ACD/IUPAC Name]
N,N-Dipropyl-2-propyn-1-amine [French] [ACD/IUPAC Name]
N,N-dipropyl-N-(2-propynyl)amine
N,N-Dipropylprop-2-yn-1-amine
Propargyldipropylamine
(prop-2-yn-1-yl)dipropylamine
1-(DI-n-PROPYLAMINO)-2-PROPYNE
More...

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

NSC34156 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      10/1/1934 12:00:00 AM Alfa Aesar L11633
      10-34 Alfa Aesar L11633
      26-36/37/39-45 Alfa Aesar L11633
      3 Alfa Aesar L11633
      Danger Alfa Aesar L11633
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar L11633
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L11633
      H314-H226 Alfa Aesar L11633
      Oct-34 Alfa Aesar L11633
      P280-P305+P351+P338-P309-P310 Alfa Aesar L11633
  • Gas Chromatography

    • Retention Index (Kovats):

      916 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 80 C; CAS no: 6323791; Active phase: Apiezon L; Substrate: Chromosorb G AW (80-100 mesh); Data type: Kovats RI; Authors: Zhuravleva, I.L.; Golovnya, R.V.; Terenina, M.B.; Grigorieva, D.N., Gas chromatographic behaviour of some unsymmetrical tertiary amines, Zh. Anal. Khim., 36, 1981, 968-975.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 182.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 56.6±16.7 °C
Index of Refraction: 1.451
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.59
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 12.55
ACD/KOC (pH 7.4): 161.78
Polar Surface Area: 3 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 168.1±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.106e+004
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2909.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.419E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -2.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4760
   Biowin2 (Non-Linear Model)     :   0.2330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4610
   Biowin6 (MITI Non-Linear Model):   0.4632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2680
 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):  176 Pa (1.32 mm Hg)
  Log Koa (Koawin est  ): 5.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-008 
       Octanol/air (Koa) model:  3.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-007 
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  3.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.6865 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.214 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  672.4
      Log Koc:  2.828 

 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 = 1.004 (BCF = 10.1)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.06  hours   (1.211 days)
    Half-Life from Model Lake :        416  hours   (17.33 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  percent
    Total to Air:                1.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.187           2.43         1000       
   Water     26.6            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 765 hr

Click to predict properties on the Chemicalize site


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