Diisobutylamine C8H19N structure

C8H19N structure
Molecular Formula C8H19N
Average mass 129.243 Da
Density 0.8±0.1 g/cm3
Boiling Point 140.5±8.0 °C at 760 mmHg
Flash Point 29.4±0.0 °C
Molar Refractivity 42.6±0.3 cm3
Polarizability 16.9±0.5 10-24cm3
Surface Tension 23.1±3.0 dyne/cm
Molar Volume 170.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

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      10-22-34 Alfa Aesar L15495
      20-23-26-36/37/39-45 Alfa Aesar L15495
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  • Gas Chromatography
    • Retention Index (Kovats):

      887 (estimated with error: 83) NIST Spectra mainlib_291280, replib_2788, replib_227931
      850 (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: 110963; Active phase: Apiezon L; Substrate: Chromosorb G AW (80-100 mesh); Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Svetlova, I.; Terenina, M.B.; Gutnik, S.B., Calculation of gas chromatographic retention indices of secondary amines from structural increments, Zh. Anal. Khim., 37, 1982, 294-300.) NIST Spectra nist ri
      849 (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: 110963; Active phase: Apiezon L; Carrier gas: N2 or He; Substrate: Chromosorb G, AW; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Kapustin, Yu.P.; Golovnya, P.B., Retention indices of some isoaliphatic and heterocyclic nitrogenous bases, Zh. Anal. Khim., 31, 1976, 1378-1380.) 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: 140.5±8.0 °C at 760 mmHg
Vapour Pressure: 6.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 29.4±0.0 °C
Index of Refraction: 1.415
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 170.2±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) = 2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 135.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): -52.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.47 (Mean VP of Antoine & Grain methods)
 MP (exp database): -73.5 deg C
 BP (exp database): 139.6 deg C
 VP (exp database): 7.27E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5383
 log Kow used: 2.63 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2200 mg/L (25 deg C)
 Exper. Ref: CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12028 mg/L
 Wat Sol (Exper. database match) = 2200.00
 Exper. Ref: CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.11E-005 atm-m3/mole
 Group Method: 1.51E-004 atm-m3/mole
 Exper Database: 5.62E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.044E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.63 (KowWin est)
 Log Kaw used: -1.639 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.269
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8398
 Biowin2 (Non-Linear Model) : 0.9075
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9380 (weeks )
 Biowin4 (Primary Survey Model) : 3.7045 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3600
 Biowin6 (MITI Non-Linear Model): 0.3202
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4154
 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): 969 Pa (7.27 mm Hg)
 Log Koa (Koawin est ): 4.269
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.09E-009 
 Octanol/air (Koa) model: 4.56E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.12E-007 
 Mackay model : 2.48E-007 
 Octanol/air (Koa) model: 3.65E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 89.8096 E-12 cm3/molecule-sec
 Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.429 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.8E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 370.6
 Log Koc: 2.569 

 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 = 1.323 (BCF = 21.03)
 log Kow used: 2.63 (estimated)

 Volatilization from Water:
 Henry LC: 0.000562 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.344 hours
 Half-Life from Model Lake : 120.9 hours (5.038 days)

 Removal In Wastewater Treatment:
 Total removal: 22.41 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.98 percent
 Total to Air: 19.33 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.775 2.86 1000 
 Water 25.2 360 1000 
 Soil 73.8 720 1000 
 Sediment 0.218 3.24e+003 0 
 Persistence Time: 294 hr




 

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