Isoamylamine C5H13N structure

C5H13N structure
Molecular Formula C5H13N
Average mass 87.163 Da
Density 0.8±0.1 g/cm3
Boiling Point 92.7±8.0 °C at 760 mmHg
Flash Point 18.3±0.0 °C
Molar Refractivity 28.7±0.3 cm3
Polarizability 11.4±0.5 10-24cm3
Surface Tension 25.0±3.0 dyne/cm
Molar Volume 115.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless or very pale straw-Coloured mobile liquid; Ammoniacal aroma Food and Agriculture Organization of the United Nations 3-Methylbutylamine
    • Safety:

      11/22/1934 Alfa Aesar L02260
      11/22/1934 12:00:00 AM Alfa Aesar L02260
      11-22-34 Alfa Aesar L02260
      26-36/37/39-45 Alfa Aesar L02260
      3 Alfa Aesar L02260
      CORROSIVE / FLAMMABLE / HARMFUL Alfa Aesar L02260
      Danger Alfa Aesar L02260
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L02260
      H225-H314-H302 Alfa Aesar L02260
      Highly Flammable/Corrosive/Harmful/Air Sensitive/Store under Argon SynQuest 3130-1-X4, 66117
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L02260
  • Gas Chromatography
    • Retention Index (Kovats):

      697 (estimated with error: 83) NIST Spectra mainlib_231239, replib_51524, replib_227657
      698 (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: 107857; 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
    • Retention Index (Normal Alkane):

      695 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 107857; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      696 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 200 C; Start time: 1 min; CAS no: 107857; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Robacker, D.C.; Bartelt, R.J., Chemicals attractive to Mexican fruit fly from Klebsiella pneumoniae and Citrobacter freundii cultures sampled by solid-phase microextraction MICROEXTRACTION, J. Chem. Ecol., 23(12), 1997, 2897-2915.) NIST Spectra nist ri
    • Retention Index (Linear):

      696 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 270 C; Start time: 1 min; CAS no: 107857; Active phase: DB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Linear RI; Authors: Bartelt, R.J., Calibration of a commercial solid-phase microextraction device for measuring headspace concentrations of organic volatiles, Anal. Chem., 69, 1997, 364-372.) NIST Spectra nist ri
      705 (Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 107857; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107857; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      989 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 107857; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 92.7±8.0 °C at 760 mmHg
Vapour Pressure: 51.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 18.3±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): -2.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 115.1±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) = 1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 97.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): -57.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 44.5 (Mean VP of Antoine & Grain methods)
 BP (exp database): 96 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.097e+005
 log Kow used: 1.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 81296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.35E-005 atm-m3/mole
 Group Method: 2.94E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.653E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.25 (KowWin est)
 Log Kaw used: -3.017 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.267
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8599
 Biowin2 (Non-Linear Model) : 0.9469
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0310 (weeks )
 Biowin4 (Primary Survey Model) : 3.7653 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5351
 Biowin6 (MITI Non-Linear Model): 0.6278
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7404
 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): 5.65E+003 Pa (42.4 mm Hg)
 Log Koa (Koawin est ): 4.267
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.31E-010 
 Octanol/air (Koa) model: 4.54E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.92E-008 
 Mackay model : 4.25E-008 
 Octanol/air (Koa) model: 3.63E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 35.8178 E-12 cm3/molecule-sec
 Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.583 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.08E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 93.81
 Log Koc: 1.972 

 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 = 0.264 (BCF = 1.838)
 log Kow used: 1.25 (estimated)

 Volatilization from Water:
 Henry LC: 2.94E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 19.55 hours
 Half-Life from Model Lake : 291.5 hours (12.15 days)

 Removal In Wastewater Treatment:
 Total removal: 3.48 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 1.59 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.26 7.17 1000 
 Water 42.1 360 1000 
 Soil 56.5 720 1000 
 Sediment 0.09 3.24e+003 0 
 Persistence Time: 320 hr




 

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