Tetracosane C24H50 structure – Flashcards

Flashcard maker : Brooke Sharp

C24H50 structure
Molecular Formula C24H50
Average mass 338.654 Da
Density 0.8±0.1 g/cm3
Boiling Point 391.1±5.0 °C at 760 mmHg
Flash Point 234.5±7.2 °C
Molar Refractivity 113.2±0.3 cm3
Polarizability 44.9±0.5 10-24cm3
Surface Tension 29.2±3.0 dyne/cm
Molar Volume 424.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      51 °C TCI T0075, S0296
      49-52 °C Alfa Aesar
      49-52 °C Indofine
      [05-2400]
      ,
      [05-2400]
      48-52 °C Merck Millipore 3181, 821089
      54 °C Jean-Claude Bradley Open Melting Point Dataset 18957
      51 °C Jean-Claude Bradley Open Melting Point Dataset 8161
      49-52 °C Alfa Aesar 42462
      49-52 °C Indofine
      [05-2400]
      ,
      [05-2400]
      ,
      [05-2400]
      54 °C / 51 mmHg FooDB FDB012620
    • Experimental Boiling Point:

      391 °C Alfa Aesar
      391 °C Alfa Aesar 42462
      10 °C / 231 mmHg (43.1923 °C / 760 mmHg)
      FooDB FDB012620
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar 42462
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      51 °C TCI
      51 °C TCI T0075, S0296
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar 42462
  • Gas Chromatography
    • Retention Index (Kovats):

      2407 (estimated with error: 39) NIST Spectra mainlib_234324, replib_34731, replib_149864, replib_248196, replib_379726, replib_195773
    • Retention Index (Lee):

      402.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 646311; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri
      402.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 646311; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri
      366 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 646311; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      382.35 (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: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 646311; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      389.39 (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: 40 C; End T: 310 C; Start time: 1 min; CAS no: 646311; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2400 (Column class: All column type… (show more) s; CAS no: 646311; Data type: Normal alkane RI value specified by scale definition; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) 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: 391.1±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 61.6±0.8 kJ/mol
Flash Point: 234.5±7.2 °C
Index of Refraction: 1.446
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 13.51
ACD/LogD (pH 5.5): 12.82
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.82
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 424.7±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) = 12.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 380.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): 97.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.69E-005 (Modified Grain method)
 MP (exp database): 54 deg C
 BP (exp database): 391.3 deg C
 VP (exp database): 4.07E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 7.88E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9.25e-008
 log Kow used: 12.13 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.3867e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.80E+002 atm-m3/mole
 Group Method: 8.48E+002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.142E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 12.13 (KowWin est)
 Log Kaw used: 4.059 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.071
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8032
 Biowin2 (Non-Linear Model) : 0.8684
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0474 (weeks )
 Biowin4 (Primary Survey Model) : 3.8973 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7926
 Biowin6 (MITI Non-Linear Model): 0.9035
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6133
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.7568
 BioHC Half-Life (days) : 57.1247

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00105 Pa (7.88E-006 mm Hg)
 Log Koa (Koawin est ): 8.071
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00286 
 Octanol/air (Koa) model: 2.89E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0935 
 Mackay model : 0.186 
 Octanol/air (Koa) model: 0.00231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.8932 E-12 cm3/molecule-sec
 Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.155 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.086E+006
 Log Koc: 6.958 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 12.13 (estimated)

 Volatilization from Water:
 Henry LC: 280 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.878 hours
 Half-Life from Model Lake : 174.8 hours (7.283 days)

 Removal In Wastewater Treatment:
 Total removal: 94.06 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.13 percent
 Total to Air: 0.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.286 8.31 1000 
 Water 3.74 360 1000 
 Soil 28 720 1000 
 Sediment 68 3.24e+003 0 
 Persistence Time: 1.24e+003 hr




 

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