ChemSpider 2D Image | MFCD00048837 | C9H21N

MFCD00048837

  • Molecular FormulaC9H21N
  • Average mass143.270 Da
  • Monoisotopic mass143.167404 Da
  • ChemSpider ID110078

More details:






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

1-Pentanamine, N-butyl- [ACD/Index Name]
254-497-6 [EINECS]
39536-61-3 [RN]
MFCD00048837
N-(n-Amyl)-n-butylamine
n-amylbutylamine
N-Amyl-N-butylamine
N-Butyl-1-pentanamin [German] [ACD/IUPAC Name]
N-Butyl-1-pentanamine [ACD/IUPAC Name]
N-Butyl-1-pentanamine [French] [ACD/IUPAC Name]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1114 (estimated with error: 83) NIST Spectra mainlib_118259
      1046 (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: 39536613; 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

Density: 0.8±0.1 g/cm3
Boiling Point: 186.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 54.1±10.2 °C
Index of Refraction: 1.423
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.11
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.42
Polar Surface Area: 12 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 185.9±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.838  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1345
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1378.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-004  atm-m3/mole
   Group Method:   1.47E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -2.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0500
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5037  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6659
   Biowin6 (MITI Non-Linear Model):   0.7596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4007
 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):  102 Pa (0.762 mm Hg)
  Log Koa (Koawin est  ): 5.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-008 
       Octanol/air (Koa) model:  9.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-006 
       Mackay model           :  2.36E-006 
       Octanol/air (Koa) model:  7.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.2394 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.71E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  972.9
      Log Koc:  2.988 

 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 = 1.814 (BCF = 65.18)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.989  hours
    Half-Life from Model Lake :      165.7  hours   (6.904 days)

 Removal In Wastewater Treatment:
    Total removal:              14.76  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.32  percent
    Total to Air:                6.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.597           2.81         1000       
   Water     24.4            208          1000       
   Soil      74.5            416          1000       
   Sediment  0.486           1.87e+003    0          
     Persistence Time: 261 hr




                    

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