ChemSpider 2D Image | Isobutyl-propyl-amine | C7H17N

Isobutyl-propyl-amine

  • Molecular FormulaC7H17N
  • Average mass115.217 Da
  • Monoisotopic mass115.136101 Da
  • ChemSpider ID454395

More details:






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

1-Propanamine, 2-methyl-N-propyl- [ACD/Index Name]
2-Methyl-N-propyl-1-propanamin [German] [ACD/IUPAC Name]
2-Methyl-N-propyl-1-propanamine [ACD/IUPAC Name]
2-Méthyl-N-propyl-1-propanamine [French] [ACD/IUPAC Name]
2-Methyl-N-propylpropan-1-amine
39190-66-4 [RN]
Isobutyl-propyl-amine
(2-Methyl-n-propyl)-1-propanamine
(2-methylpropyl)(propyl)amine
2-Methyl -N-propyl-1-propanamine
More...

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      851 (estimated with error: 83) NIST Spectra mainlib_194162
      797 (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: 39190664; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Svetlova, N.I.; Grigor'eva, D.N.; Terenina, M.B.; Gutnik, S.B., Gas-chromatographic behavior of secondary isoaliphatic and alicyclic amines, J. Anal. Chem. USSR (Engl. Transl.), 36(4), 1981, 501-505, In original 742-747.) NIST Spectra nist ri
      918 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 110 C; CAS no: 39190664; Active phase: PEG-40M+KF; Data type: Kovats RI; Authors: Svetlova, N.I.; Samusenko, A.L.; Golovnya, R.V., Advantage of the universal equation over the linear equation for the calculation of retention parameters of homologous series in capillary chromatography, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 737-740.) 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: 128.1±8.0 °C at 760 mmHg
Vapour Pressure: 10.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 16.3±9.3 °C
Index of Refraction: 1.411
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 153.3±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
    Log Kow (Exper. database match) =  2.07
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.815e+004
       log Kow used: 2.07 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-005  atm-m3/mole
   Group Method:   8.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (exp database)
  Log Kaw used:  -2.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8465
   Biowin2 (Non-Linear Model)     :   0.9229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5015
   Biowin6 (MITI Non-Linear Model):   0.5404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6868
 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):  1.48E+003 Pa (11.1 mm Hg)
  Log Koa (Koawin est  ): 4.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-009 
       Octanol/air (Koa) model:  1.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-008 
       Mackay model           :  1.62E-007 
       Octanol/air (Koa) model:  8.22E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.4049 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.18E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.7
      Log Koc:  2.380 

 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 = 0.894 (BCF = 7.832)
       log Kow used: 2.07 (expkow database)

 Volatilization from Water:
    Henry LC:  8.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.173  hours
    Half-Life from Model Lake :      179.2  hours   (7.465 days)

 Removal In Wastewater Treatment:
    Total removal:               6.62  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.14  percent
    Total to Air:                4.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.551           2.9          1000       
   Water     30.5            360          1000       
   Soil      68.8            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 342 hr




                    

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