Picene C22H14 structure

C22H14 structure
Molecular Formula C22H14
Average mass 278.347 Da
Density 1.2±0.1 g/cm3
Boiling Point 519.0±0.0 °C at 760 mmHg
Flash Point 264.5±15.1 °C
Molar Refractivity 97.6±0.3 cm3
Polarizability 38.7±0.5 10-24cm3
Surface Tension 57.7±3.0 dyne/cm
Molar Volume 225.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2761 (estimated with error: 174) NIST Spectra mainlib_240891, replib_124507, replib_155185
      3159 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 10 m; Column type: Packed; Start T: 270 C; CAS no: 213467; Active phase: OV-101; Carrier gas: N2; Substrate: Gas Chrom Q (100-120 mesh); Data type: Kovats RI; Authors: Grimmer, G.; Bohnke, H., Anreicherung und gas-chromatographische Profil-Analyse der polycyclischen aromatischen Kohlenwasserstoffe in Schmierol, Chromatographia, 9(1), 1976, 30-40., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 10 m; Column type: Packed; Start T: 270 C; CAS no: 213467; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: Grimmer, G.; Bohnke, H., Polycyclic aromatic hydrocarbon profile analysis of high-protein foods, oils, and fats by gas chromatography, J. Ass. Offic. Anal. Chem, 58(4), 1975, 725-733.) NIST Spectra nist ri
    • Retention Index (Lee):

      500 (Column class: All column type… (show more) s; CAS no: 213467; Data type: Lee RI value specified by scale definition; 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.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      3159 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; CAS no: 213467; Active phase: OV-101; Data type: Normal alkane RI; Authors: Kaliszan, R.; Lamparczyk, H., A Relationship between the Connectivity Indices and Retention Indices of Polycyclic Aromatic Hydrocarbons, J. Chromatogr. Sci., 16, 1978, 246-248.) NIST Spectra nist ri
      3140.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 213467; Active phase: SE-30; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Wilmshurst, J.R., Gas-chromatographic analysis of polynuclear arenes, J. Chromatogr., 17, 1965, 50-59.) NIST Spectra nist ri
      3177 (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: 5 K/min; Start T: 50 C; End T: 310 C; Start time: 2 min; CAS no: 213467; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miao, X.; Wu, F., Study on retention behaviors of polycyclic aromatic hydrocarbons by gas chromatography in different operation models, J. Instrumental Anal., 15(4), 1999, 288-292.) NIST Spectra nist ri
      3179 (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: 5 K/min; Start T: 50 C; End T: 310 C; Start time: 2 min; CAS no: 213467; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miao, X.; Wu, F., Study on retention behaviors of polycyclic aromatic hydrocarbons by gas chromatography in different operation models, J. Instrumental Anal., 15(4), 1999, 288-292.) NIST Spectra nist ri
      3213 (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: 5 K/min; Start T: 50 C; End T: 310 C; Start time: 2 min; CAS no: 213467; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miao, X.; Wu, F., Study on retention behaviors of polycyclic aromatic hydrocarbons by gas chromatography in different operation models, J. Instrumental Anal., 15(4), 1999, 288-292.) NIST Spectra nist ri
      3214 (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: 5 K/min; Start T: 50 C; End T: 310 C; Start time: 2 min; CAS no: 213467; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miao, X.; Wu, F., Study on retention behaviors of polycyclic aromatic hydrocarbons by gas chromatography in different operation models, J. Instrumental Anal., 15(4), 1999, 288-292.) NIST Spectra nist ri
      3227 (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: 5 K/min; Start T: 50 C; End T: 310 C; Start time: 2 min; CAS no: 213467; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miao, X.; Wu, F., Study on retention behaviors of polycyclic aromatic hydrocarbons by gas chromatography in different operation models, J. Instrumental Anal., 15(4), 1999, 288-292.) NIST Spectra nist ri
    • Retention Index (Linear):

      3140 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 33.3 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 213467; Active phase: SE-52; Carrier gas: He; Data type: Linear RI; Authors: Beernaert, H., Gas Chromatographic Analysis of Polyclylic Aromatic Hydrocarbons, J. Chromatogr., 173, 1979, 109-118.) NIST Spectra nist ri
      3150 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 65 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 100 C; End T: 300 C; CAS no: 213467; Active phase: SE-52; Carrier gas: N2; Data type: Linear RI; Authors: Carugno, N.; Rossi, S., Evaluation of polynuclear hydrocarbons in cigarette smoke by glass capillary columns, J. Gas Chromatogr., , 1967, 103-106.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 519.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 76.2±0.8 kJ/mol
Flash Point: 264.5±15.1 °C
Index of Refraction: 1.812
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 6.97
ACD/BCF (pH 5.5): 115657.11
ACD/KOC (pH 5.5): 146486.22
ACD/LogD (pH 7.4): 6.97
ACD/BCF (pH 7.4): 115657.11
ACD/KOC (pH 7.4): 146486.22
Polar Surface Area: 0 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 225.9±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) = 6.70
 Log Kow (Exper. database match) = 7.11
 Exper. Ref: De Voogt,P et al. (1990)
 Log Kow (Exper. database match) = 7.11
 Exper. Ref: De Voogt,P et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 470.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): 180.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.02E-012 (Modified Grain method)
 MP (exp database): 368 deg C
 BP (exp database): 519 deg C
 Subcooled liquid VP: 9.05E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.001077
 log Kow used: 7.11 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.00431 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00047 mg/L
 Wat Sol (Exper. database match) = 0.00
 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 : 4.89E-007 atm-m3/mole
 Group Method: 1.23E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.469E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.11 (exp database)
 Log Kaw used: -4.699 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.809
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0423
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7847 (months )
 Biowin4 (Primary Survey Model) : 2.7439 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0009
 Biowin6 (MITI Non-Linear Model): 0.0213
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4999
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 2.7088
 BioHC Half-Life (days) : 511.4459

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.21E-006 Pa (9.05E-009 mm Hg)
 Log Koa (Koawin est ): 11.809
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.49 
 Octanol/air (Koa) model: 0.158 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.989 
 Mackay model : 0.995 
 Octanol/air (Koa) model: 0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 50.0000 E-12 cm3/molecule-sec
 Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.567 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.676E+006
 Log Koc: 6.428 

 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 = 4.659 (BCF = 4.564e+004)
 log Kow used: 7.11 (expkow database)

 Volatilization from Water:
 Henry LC: 1.23E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7943 hours (331 days)
 Half-Life from Model Lake : 8.679E+004 hours (3616 days)

 Removal In Wastewater Treatment:
 Total removal: 93.89 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.11 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0393 5.13 1000 
 Water 1.48 1.44e+003 1000 
 Soil 33 2.88e+003 1000 
 Sediment 65.5 1.3e+004 0 
 Persistence Time: 4.84e+003 hr




 

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