butylisopropylamine C7H17N structure

Flashcard maker : Lesly Nixon

C7H17N structure
Molecular Formula C7H17N
Average mass 115.217 Da
Density 0.8┬▒0.1 g/cm3
Boiling Point 128.1┬▒8.0 °C at 760 mmHg
Flash Point 16.3┬▒9.3 °C
Molar Refractivity 38.0┬▒0.3 cm3
Polarizability 15.1┬▒0.5 10-24cm3
Surface Tension 23.1┬▒3.0 dyne/cm
Molar Volume 153.3┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 062625
  • Gas Chromatography
    • Retention Index (Kovats):

      851 (estimated with error: 83) NIST Spectra mainlib_46365, replib_50104
      795 (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: 39099235; 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

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): -0.87
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 AgencyÔÇÖs 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): 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): 1.38e+004
 log Kow used: 2.21 (estimated)
 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: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.318E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.21 (KowWin est)
 Log Kaw used: -2.552 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.762
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9550
 Biowin2 (Non-Linear Model) : 0.9870
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2673 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9939 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5015
 Biowin6 (MITI Non-Linear Model): 0.5404
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3690
 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 ): 4.762
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.03E-009 
 Octanol/air (Koa) model: 1.42E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.32E-008 
 Mackay model : 1.62E-007 
 Octanol/air (Koa) model: 1.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 94.7897 E-12 cm3/molecule-sec
 Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.354 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 = 1.001 (BCF = 10.03)
 log Kow used: 2.21 (estimated)

 Volatilization from Water:
 Henry LC: 6.86E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 10.26 hours
 Half-Life from Model Lake : 201.9 hours (8.412 days)

 Removal In Wastewater Treatment:
 Total removal: 5.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.33 percent
 Total to Air: 3.47 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.619 2.71 1000 
 Water 29.9 208 1000 
 Soil 69.3 416 1000 
 Sediment 0.12 1.87e+003 0 
 Persistence Time: 244 hr


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