ChemSpider 2D Image | N-Propyl-1-octanamine | C11H25N

N-Propyl-1-octanamine

  • Molecular FormulaC11H25N
  • Average mass171.323 Da
  • Monoisotopic mass171.198700 Da
  • ChemSpider ID3347006

More details:

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

1-Octanamine, N-propyl- [ACD/Index Name]
N-Propyl-1-octanamin [German] [ACD/IUPAC Name]
N-Propyl-1-octanamine [ACD/IUPAC Name]
N-Propyl-1-octanamine [French] [ACD/IUPAC Name]
75898-40-7 [RN]
OCTYL(PROPYL)AMINE
octylpropylamine
propyloctyl-amine

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1246 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 100 C; CAS no: 75898407; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, N.L.; Svetlova, N.I.; Grigor'eva, D.N., Gas-chromatographic separation of secondary normal alphatic amines, J. Anal. Chem. USSR (Engl. Transl.), 35(10), 1980, 1280-1285, In original 1976-1981.) 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: 224.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 77.1±10.2 °C
Index of Refraction: 1.430
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.28
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.06
Polar Surface Area: 12 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 218.9±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.116  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  145.7
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-004  atm-m3/mole
   Group Method:   2.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.795E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -2.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9282
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1433  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9129  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6813
   Biowin6 (MITI Non-Linear Model):   0.7684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7704
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.4 Pa (0.108 mm Hg)
  Log Koa (Koawin est  ): 6.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-007 
       Octanol/air (Koa) model:  5.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-006 
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  4.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.0655 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3310
      Log Koc:  3.520 

 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 = 1.570 (BCF = 37.19)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000294 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.942  hours
    Half-Life from Model Lake :      152.8  hours   (6.365 days)

 Removal In Wastewater Treatment:
    Total removal:              47.77  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    40.51  percent
    Total to Air:                6.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.379           2.73         1000       
   Water     17.6            360          1000       
   Soil      78.2            720          1000       
   Sediment  3.87            3.24e+003    0          
     Persistence Time: 439 hr

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