meta-terphenyl C18H14 structure

C18H14 structure
Molecular Formula C18H14
Average mass 230.304 Da
Density 1.0±0.1 g/cm3
Boiling Point 365.0±0.0 °C at 760 mmHg
Flash Point 175.7±13.7 °C
Molar Refractivity 75.4±0.3 cm3
Polarizability 29.9±0.5 10-24cm3
Surface Tension 40.2±3.0 dyne/cm
Molar Volume 220.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2054 (estimated with error: 55) NIST Spectra mainlib_228203, replib_35280, replib_63738
    • Retention Index (Lee):

      351.7 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 92068; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
      356.74 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 300 C; CAS no: 92068; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Marynowski, L.; Pieta, M.; Janeczek, J., Composition and source of polycyclic aromatic compounds in deposited dust from selected sites around the Upper Silesia, Poland, Geol. Q., 48(2), 2004, 169-180.) NIST Spectra nist ri
      358.3 (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: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 92068; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri
      352.6 (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: 15 K/min; Start T: 50 C; End T: 300 C; CAS no: 92068; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Durlak, S.K.; Biswas, P.; Shi, J.; Bernhard, M.J., Characterization of polycyclic aromatic hydrocarbon particulate and gaseous emissions from polystyrene combustion, Environ. Sci. Technol., 32, 1998, 2301-2307.) NIST Spectra nist ri
      356.12 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 92068; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      360.73 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 92068; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 92068; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2142 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 92068; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Contemporary State of Informational Maintenance for Gas Chromatographic Identification of Chlorinated Polycyclic Aromatic Compounds, Zh. Ecol. Khim., 3(2), 1994, 111-119, In original 39-48.) NIST Spectra nist ri
    • Retention Index (Linear):

      2140 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 92068; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      2164 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 92068; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) 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: 365.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.7±0.8 kJ/mol
Flash Point: 175.7±13.7 °C
Index of Refraction: 1.602
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14311.54
ACD/KOC (pH 5.5): 32826.77
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14311.54
ACD/KOC (pH 7.4): 32826.77
Polar Surface Area: 0 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 220.0±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) = 5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 382.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): 110.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.64E-005 (Modified Grain method)
 MP (exp database): 87 deg C
 BP (exp database): 363 deg C
 VP (exp database): 1.75E-05 mm Hg at 25 deg C
 Subcooled liquid VP: 7.18E-005 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): 0.5844
 log Kow used: 5.52 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.51 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.056186 mg/L
 Wat Sol (Exper. database match) = 1.51
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.18E-005 atm-m3/mole
 Group Method: 3.38E-005 atm-m3/mole
 Exper Database: 6.11E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.504E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.52 (KowWin est)
 Log Kaw used: -3.843 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.363
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8941
 Biowin2 (Non-Linear Model) : 0.9657
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7342 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5252 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1420
 Biowin6 (MITI Non-Linear Model): 0.0801
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0636
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8257
 BioHC Half-Life (days) : 6.6944

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00957 Pa (7.18E-005 mm Hg)
 Log Koa (Koawin est ): 9.363
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000313 
 Octanol/air (Koa) model: 0.000566 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0112 
 Mackay model : 0.0245 
 Octanol/air (Koa) model: 0.0433 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.6593 E-12 cm3/molecule-sec
 Half-Life = 0.845 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.139 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0178 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.361E+005
 Log Koc: 5.373 

 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 = 3.551 (BCF = 3558)
 log Kow used: 5.52 (estimated)

 Volatilization from Water:
 Henry LC: 6.11E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 16.09 hours
 Half-Life from Model Lake : 302.8 hours (12.62 days)

 Removal In Wastewater Treatment:
 Total removal: 88.57 percent
 Total biodegradation: 0.74 percent
 Total sludge adsorption: 87.64 percent
 Total to Air: 0.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.479 20.3 1000 
 Water 6.6 900 1000 
 Soil 49.1 1.8e+003 1000 
 Sediment 43.8 8.1e+003 0 
 Persistence Time: 1.77e+003 hr




 

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