(9Z)-9-Tricosene C23H46 structure – Flashcards

Flashcard maker : Livia Baldwin

Molecular Formula C23H46
Average mass 322.611 Da
Density 0.8±0.1 g/cm3
Boiling Point 399.4±9.0 °C at 760 mmHg
Flash Point 208.8±9.7 °C
Molar Refractivity 108.7±0.3 cm3
Polarizability 43.1±0.5 10-24cm3
Surface Tension 29.2±3.0 dyne/cm
Molar Volume 401.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      299-300 °C Alfa Aesar
      299-300 °C Alfa Aesar L09615
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar L09615
    • Experimental Gravity:

      0.806 g/mL Alfa Aesar L09615
    • Experimental Refraction Index:

      1.453 Alfa Aesar L09615
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L09615
      Irritant SynQuest 1300-1-37
  • Gas Chromatography
    • Retention Index (Kovats):

      2315 (estimated with error: 39) NIST Spectra mainlib_292019, replib_70967, replib_235627
    • Retention Index (Normal Alkane):

      2271 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 238 C; End time: 25 min; Start time: 2 min; CAS no: 27519024; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Drijfhout, F.P.; Groot, A.T., Close-range attraction in Lygocoris pabulinus (L.), J. Chem. Ecol., 27(6), 2001, 1133-1149.) NIST Spectra nist ri
      2299 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(5min) =>3C/min =>120C (2min) =>2C/min =>200C (2min) =>3C/min =>320C; CAS no: 27519024; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yasar, A.; Ucuncu, O.; Gulec, C.; Inceer, H.; Ayaz, S.; Yayh, N., GC-MS analysis of chloroform extracts in flowers, stems, and roots of Tripleurospermum callosum, Pharm. Biol., 43(2), 2005, 108-112.) NIST Spectra nist ri
      2320 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 238 C; End time: 25 min; Start time: 2 min; CAS no: 27519024; Active phase: Stabilwax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Drijfhout, F.P.; Groot, A.T., Close-range attraction in Lygocoris pabulinus (L.), J. Chem. Ecol., 27(6), 2001, 1133-1149.) NIST Spectra nist ri
    • Retention Index (Linear):

      2271 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 150 C; End T: 280 C; CAS no: 27519024; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ruther, J.; Sieben, S.; Schricker, B., Role of cuticular lipids in nestmate recognition of the European hornet Vespa crabro L. (Hymenoptera, Vespidae), Insectes Soc., 45, 1998, 169-179.) 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: 399.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 62.5±0.8 kJ/mol
Flash Point: 208.8±9.7 °C
Index of Refraction: 1.453
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 12.46
ACD/LogD (pH 5.5): 11.76
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.76
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 401.8±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) = 11.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 372.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 79.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.34E-005 (Modified Grain method)
 MP (exp database): < 0 deg C
 BP (exp database): 378 deg C
 VP (exp database): 3.53E-05 mm Hg at 27 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.622e-007
 log Kow used: 11.42 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.3 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.2262e-007 mg/L
 Wat Sol (Exper. database match) = 0.30
 Exper. Ref: TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.23E+001 atm-m3/mole
 Group Method: 1.58E+002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.823E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 11.42 (KowWin est)
 Log Kaw used: 3.330 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.090
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8108
 Biowin2 (Non-Linear Model) : 0.8923
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0829 (weeks )
 Biowin4 (Primary Survey Model) : 3.9204 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7044
 Biowin6 (MITI Non-Linear Model): 0.8128
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3882
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.5443
 BioHC Half-Life (days) : 35.0224

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00471 Pa (3.53E-005 mm Hg)
 Log Koa (Koawin est ): 8.090
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000637 
 Octanol/air (Koa) model: 3.02E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0225 
 Mackay model : 0.0485 
 Octanol/air (Koa) model: 0.00241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 82.5256 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 90.1256 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.555 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.424 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.926E+006
 Log Koc: 6.693 

 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: 11.42 (estimated)

 Volatilization from Water:
 Henry LC: 52.3 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.833 hours
 Half-Life from Model Lake : 170.6 hours (7.108 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 0.048 1.26 1000 
 Water 3.75 360 1000 
 Soil 28 720 1000 
 Sediment 68.2 3.24e+003 0 
 Persistence Time: 1.24e+003 hr




 

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