Iso-Amyl nitrite C5H11NO2 structure

C5H11NO2 structure
Molecular Formula C5H11NO2
Average mass 117.146 Da
Density 1.0±0.1 g/cm3
Boiling Point 99.1±9.0 °C at 760 mmHg
Flash Point 10.0±0.0 °C
Molar Refractivity 30.5±0.5 cm3
Polarizability 12.1±0.5 10-24cm3
Surface Tension 28.9±7.0 dyne/cm
Molar Volume 119.4±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Unstable. Air and light sensitive.Flammable. Forms explosive mixtures with air or oxygen. Incompatiblewith oxidizing agents, reducing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11/20/2022 Alfa Aesar L13909
      11/20/2022 12:00:00 AM Alfa Aesar L13909
      11-20/22 Alfa Aesar L13909
      16-24-46 Alfa Aesar L13909
      3 Alfa Aesar L13909
      Danger Alfa Aesar L13909
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L13909
      H225-H331-H302 Alfa Aesar L13909
      P210-P261-P280-P303+P361+P353-P405-P501a Alfa Aesar L13909
      Safety glasses, good ventilation. Remove sources of ignitionfrom the working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      644 (estimated with error: 89) NIST Spectra mainlib_291322, replib_153348, replib_379618, replib_247948, replib_233776
    • Retention Index (Normal Alkane):

      653 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 110463; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      684 (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: 110463; 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

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 99.1±9.0 °C at 760 mmHg
Vapour Pressure: 44.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.4±3.0 kJ/mol
Flash Point: 10.0±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 30.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.42
ACD/KOC (pH 5.5): 257.92
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.42
ACD/KOC (pH 7.4): 257.92
Polar Surface Area: 39 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 28.9±7.0 dyne/cm
Molar Volume: 119.4±7.0 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) = 2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 91.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): -34.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 38.8 (Mean VP of Antoine & Grain methods)
 BP (exp database): 99.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 440.7
 log Kow used: 2.77 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 308.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.04E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.357E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.77 (KowWin est)
 Log Kaw used: -2.079 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.849
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6918
 Biowin2 (Non-Linear Model) : 0.7933
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9403 (weeks )
 Biowin4 (Primary Survey Model) : 3.6787 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4126
 Biowin6 (MITI Non-Linear Model): 0.4855
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5631
 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): 4.92E+003 Pa (36.9 mm Hg)
 Log Koa (Koawin est ): 4.849
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.1E-010 
 Octanol/air (Koa) model: 1.73E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.2E-008 
 Mackay model : 4.88E-008 
 Octanol/air (Koa) model: 1.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.4706 E-12 cm3/molecule-sec
 Half-Life = 2.393 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.710 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.54E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 424.8
 Log Koc: 2.628 

 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 = 1.435 (BCF = 27.22)
 log Kow used: 2.77 (estimated)

 Volatilization from Water:
 Henry LC: 0.000204 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.211 hours
 Half-Life from Model Lake : 136.7 hours (5.696 days)

 Removal In Wastewater Treatment:
 Total removal: 12.65 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.81 percent
 Total to Air: 8.74 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.3 57.4 1000 
 Water 21.6 360 1000 
 Soil 72.8 720 1000 
 Sediment 0.238 3.24e+003 0 
 Persistence Time: 399 hr


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