Isobutyl nitrite C4H9NO2 structure

Flashcard maker : Owen Clarke

C4H9NO2 structure
Molecular Formula C4H9NO2
Average mass 103.120 Da
Density 1.0±0.1 g/cm3
Boiling Point 70.5±9.0 °C at 760 mmHg
Flash Point -21.1±0.0 °C
Molar Refractivity 25.9±0.5 cm3
Polarizability 10.3±0.5 10-24cm3
Surface Tension 28.5±7.0 dyne/cm
Molar Volume 103.2±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      66-67 °C Alfa Aesar
      67 °C Oxford University Chemical Safety Data (No longer updated) More details
      66-67 °C Alfa Aesar L05259
      66-67 °C (Literature) LabNetwork LN00225642
    • Experimental Flash Point:

      -21 °C Alfa Aesar
      -23 °C Oxford University Chemical Safety Data (No longer updated) More details
      -21 °C Alfa Aesar
      -21 °F (-29.4444 °C)
      Alfa Aesar L05259
      -21 °C LabNetwork LN00225642
    • Experimental Gravity:

      0.87 g/mL Alfa Aesar L05259
    • Experimental Refraction Index:

      1.373 Alfa Aesar L05259
  • Miscellaneous
    • Appearance:

      colourless to pale yellow liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with acids, alcohols, strong bases. Decomposes slowly in water.Flammable – incompatible with strong oxidizing agents. Notewide explosion limits. May be light and moisture sensitiv
      e. Oxidizer. May explode if heated. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 205 mg kg-1, ORL-RAT LD50 410 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      3 Alfa Aesar L05259
      45-11-20/22-68 Alfa Aesar L05259
      53-45 Alfa Aesar L05259
      Danger Alfa Aesar L05259
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L05259
      H225-H350-H341-H302-H332 Alfa Aesar L05259
      Irritant/Highly Flammable/Keep Cold/Air Sensitive/Light Sensitive SynQuest 4145-1-01
      P210-P261-P280-P303+P361+P353-P405-P501a Alfa Aesar L05259
      Safety glasses, gloves, good ventilation. Treat as a possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      544 (estimated with error: 89) NIST Spectra mainlib_248834, replib_379617
    • Retention Index (Normal Alkane):

      544 (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: 542563; 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
      576 (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: 542563; 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
      725 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; CAS no: 542563; Active phase: Carbowax 6M; Carrier gas: Nitrogen; Substrate: Chromaton N AW (0.25-0.315 mm); Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.S., Group Chromato Mass Spectrometric Identification of Alkylnitrites, Zh. Anal. Khim. (Rus), 39(10), 1984, 1864-1868, In original 1864-1868.) 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: 70.5±9.0 °C at 760 mmHg
Vapour Pressure: 140.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.9±3.0 kJ/mol
Flash Point: -21.1±0.0 °C
Index of Refraction: 1.416
Molar Refractivity: 25.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.70
ACD/KOC (pH 5.5): 163.72
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.70
ACD/KOC (pH 7.4): 163.72
Polar Surface Area: 39 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 28.5±7.0 dyne/cm
Molar Volume: 103.2±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) = 2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 66.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): -47.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 149 (Mean VP of Antoine & Grain methods)
 BP (exp database): 67 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1289
 log Kow used: 2.28 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 935.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.53E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.568E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.28 (KowWin est)
 Log Kaw used: -2.204 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.484
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6985
 Biowin2 (Non-Linear Model) : 0.8241
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9713 (weeks )
 Biowin4 (Primary Survey Model) : 3.6990 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4049
 Biowin6 (MITI Non-Linear Model): 0.4793
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5371
 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): 1.95E+004 Pa (146 mm Hg)
 Log Koa (Koawin est ): 4.484
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.54E-010 
 Octanol/air (Koa) model: 7.48E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.57E-009 
 Mackay model : 1.23E-008 
 Octanol/air (Koa) model: 5.99E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.0575 E-12 cm3/molecule-sec
 Half-Life = 3.498 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 41.979 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.95E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 230.3
 Log Koc: 2.362 

 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 = 1.057 (BCF = 11.39)
 log Kow used: 2.28 (estimated)

 Volatilization from Water:
 Henry LC: 0.000153 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.922 hours
 Half-Life from Model Lake : 138.8 hours (5.785 days)

 Removal In Wastewater Treatment:
 Total removal: 9.46 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.37 percent
 Total to Air: 7.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.39 84 1000 
 Water 26.1 360 1000 
 Soil 66.3 720 1000 
 Sediment 0.131 3.24e+003 0 
 Persistence Time: 363 hr


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