Pentacosane C25H52 structure – Flashcards

Flashcard maker : Julie Noel

C25H52 structure
Molecular Formula C25H52
Average mass 352.680 Da
Density 0.8±0.1 g/cm3
Boiling Point 401.9±8.0 °C at 760 mmHg
Flash Point 246.1±8.0 °C
Molar Refractivity 117.9±0.3 cm3
Polarizability 46.7±0.5 10-24cm3
Surface Tension 29.3±3.0 dyne/cm
Molar Volume 441.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      54 °C TCI S0297, P0139
      53.3 °C Alfa Aesar
      53-56 °C Indofine
      [05-2500]
      ,
      [05-2500]
      54 °C Jean-Claude Bradley Open Melting Point Dataset 19031
      53 °C Jean-Claude Bradley Open Melting Point Dataset 8125
      53.3 °C Alfa Aesar 30880
      53-56 °C Indofine
      [05-2500]
      ,
      [05-2500]
      ,
      [05-2500]
      54 °C FooDB FDB004730
    • Experimental Boiling Point:

      259 deg C / 15 mm (449.1871 °C / 760 mmHg)
      Alfa Aesar
      259 °C / 15 mm (449.1871 °C / 760 mmHg)
      Alfa Aesar 30880
    • Experimental Gravity:

      0.7785 g/mL Alfa Aesar 30880
    • Experimental Refraction Index:

      1.438 Alfa Aesar 30880
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      54 °C TCI
      54 °C TCI S0297, P0139
  • Miscellaneous
    • Safety:

      CAUTION: May irritate skin and eyes Alfa Aesar 30880
  • Gas Chromatography
    • Retention Index (Kovats):

      2506 (estimated with error: 39) NIST Spectra mainlib_230923, replib_150576
    • Retention Index (Lee):

      394.59 (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: 629992; 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
      402.21 (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: 629992; 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):

      2500 (Column class: All column type… (show more) s; CAS no: 629992; 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: 401.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 62.7±0.8 kJ/mol
Flash Point: 246.1±8.0 °C
Index of Refraction: 1.447
Molar Refractivity: 117.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 14.04
ACD/LogD (pH 5.5): 13.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 441.2±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) = 12.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 392.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): 106.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.63E-006 (Modified Grain method)
 MP (exp database): 54 deg C
 BP (exp database): 401.9 deg C
 VP (exp database): 1.51E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 2.92E-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): 2.899e-008
 log Kow used: 12.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.5269e-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 : 3.72E+002 atm-m3/mole
 Group Method: 1.20E+003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.542E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 12.62 (KowWin est)
 Log Kaw used: 4.182 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.438
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7965
 Biowin2 (Non-Linear Model) : 0.8439
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0164 (weeks )
 Biowin4 (Primary Survey Model) : 3.8770 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8003
 Biowin6 (MITI Non-Linear Model): 0.9056
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6393
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.8232
 BioHC Half-Life (days) : 66.5618

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000389 Pa (2.92E-006 mm Hg)
 Log Koa (Koawin est ): 8.438
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00771 
 Octanol/air (Koa) model: 6.73E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.218 
 Mackay model : 0.381 
 Octanol/air (Koa) model: 0.00535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.3062 E-12 cm3/molecule-sec
 Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.973 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.3 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.676E+007
 Log Koc: 7.224 

 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: 12.62 (estimated)

 Volatilization from Water:
 Henry LC: 372 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.916 hours
 Half-Life from Model Lake : 178.4 hours (7.432 days)

 Removal In Wastewater Treatment:
 Total removal: 94.05 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.20 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.275 7.95 1000 
 Water 3.73 360 1000 
 Soil 28 720 1000 
 Sediment 68 3.24e+003 0 
 Persistence Time: 1.24e+003 hr




 

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