4-Methylpentanenitrile C6H11N structure

Flashcard maker : Ewan Knight

C6H11N structure
Molecular FormulaC6H11N
Average mass97.158 Da
Density0.8±0.1 g/cm3
Boiling Point154.0±0.0 °C at 760 mmHg
Flash Point45.6±0.0 °C
Molar Refractivity29.7±0.3 cm3
Polarizability11.8±0.5 10-24cm3
Surface Tension27.0±3.0 dyne/cm
Molar Volume121.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -51 °C Jean-Claude Bradley Open Melting Point Dataset 19602
    • Experimental Boiling Point:

      155 °C Matrix Scientific
      155 °C Matrix Scientific 086034
    • Experimental Flash Point:

      45 °C LabNetwork LN00184203
    • Experimental Gravity:

      0.8 g/mL Matrix Scientific 086034
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-42368]
    • Safety:

      20/21/22 Novochemy
      [NC-42368]
      20/21/36/37/39 Novochemy
      [NC-42368]
      GHS07; GHS09 Novochemy
      [NC-42368]
      H332; H403 Novochemy
      [NC-42368]
      IRRITANT Matrix Scientific 086034
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-42368]
      R52/968 Novochemy
      [NC-42368]
      Warning Novochemy
      [NC-42368]
  • Gas Chromatography
    • Retention Index (Kovats):

      799 (estimated with error: 83) NIST Spectra mainlib_227538, replib_891, replib_50370
    • Retention Index (Normal Alkane):

      814 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 40 min; CAS no: 542541; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Valette, L.; Fernandez, X.; Poulain, S.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Chemical composition of the volatile extracts from Brassica oleracea L. var. botrytis ‘Romanesco’ cauliflower seeds, Flavour Fragr. J., 21, 2006, 107-110.) NIST Spectra nist ri
      843 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C (4min) => 2C/min => 90C =>4C/min =>130C => 8C/min =>250 C (10min); CAS no: 542541; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L., Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats, Talanta, 60, 2003, 755-764.) NIST Spectra nist ri
      860 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 542541; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Luo, J.; Agnew, M.P., Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes, Environ. Technol., 22(9), 2001, 1091-1103.) NIST Spectra nist ri
      1253 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 542541; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri
    • Retention Index (Linear):

      848 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 275 C; CAS no: 542541; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Afsharypuor, S.; Suleimany, M., Volatile oil constituents of Brassica oleracea var. gongylodes seeds, J. Essent. Oil Res., 14(1), 2002, 18-19.) NIST Spectra nist ri
      846 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 542541; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159.) 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: 154.0±0.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 45.6±0.0 °C
Index of Refraction: 1.405
Molar Refractivity: 29.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.40
ACD/KOC (pH 5.5): 131.41
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.40
ACD/KOC (pH 7.4): 131.41
Polar Surface Area: 24 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 121.3±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) = 1.75
 Log Kow (Exper. database match) = 1.54
 Exper. Ref: Tanii,H & Hashimoto,K (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 151.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): -45.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.96 (Mean VP of Antoine & Grain methods)
 MP (exp database): -51 deg C
 BP (exp database): 156.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3133
 log Kow used: 1.54 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6280 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.49E-005 atm-m3/mole
 Group Method: 1.28E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.208E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.54 (exp database)
 Log Kaw used: -2.411 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.951
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0083
 Biowin2 (Non-Linear Model) : 0.9981
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9021 (weeks )
 Biowin4 (Primary Survey Model) : 3.6424 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5437
 Biowin6 (MITI Non-Linear Model): 0.6798
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5631
 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): 360 Pa (2.7 mm Hg)
 Log Koa (Koawin est ): 3.951
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.33E-009 
 Octanol/air (Koa) model: 2.19E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.01E-007 
 Mackay model : 6.67E-007 
 Octanol/air (Koa) model: 1.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.0769 E-12 cm3/molecule-sec
 Half-Life = 3.476 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 41.715 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.84E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.65
 Log Koc: 1.640 

 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 = 0.486 (BCF = 3.061)
 log Kow used: 1.54 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000128 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.514 hours
 Half-Life from Model Lake : 142.8 hours (5.95 days)

 Removal In Wastewater Treatment:
 Total removal: 7.93 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 6.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.5 83.4 1000 
 Water 37.2 360 1000 
 Soil 52.3 720 1000 
 Sediment 0.0902 3.24e+003 0 
 Persistence Time: 285 hr




 

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