Xanthene C13H10O structure

C13H10O structure
Molecular Formula C13H10O
Average mass 182.218 Da
Density 1.2±0.1 g/cm3
Boiling Point 311.0±17.0 °C at 760 mmHg
Flash Point 137.5±16.7 °C
Molar Refractivity 55.4±0.3 cm3
Polarizability 22.0±0.5 10-24cm3
Surface Tension 47.0±3.0 dyne/cm
Molar Volume 157.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      SCU-MUS LD50 690 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, good ventilation. Discontinue use if signs of sensitization appear. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1602 (estimated with error: 68) NIST Spectra mainlib_228198, replib_7585, replib_113293
      1620 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 92831; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423.) NIST Spectra nist ri
      1628 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 92831; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423.) NIST Spectra nist ri
    • Retention Index (Lee):

      281.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 92831; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri
      279.1 (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: 92831; 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
      281.04 (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: 92831; 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
      280.48 (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: 92831; 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.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1627 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 20 0C/min -> 160 0C ^ 5 0C/min -> 210 0C ^ 10 0C/min -> 300 0C; CAS no: 92831; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Oda, J.; Yasuhara, A.; Matsunaga, K.; Saito, Y., Identification of polycyclic aromatic hydrocarbons of the particulate accumulated in the tunnel duct of freeway and generation of their oxygenated derivatives, Jpn. J. Toxicol. Environ. Health, 44(5), 1998, 334-351.) NIST Spectra nist ri
      1635 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 92831; 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
      1599 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 92831; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1645.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 180 C; CAS no: 92831; Active phase: OV-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Zhang, M.-J.; Shen, S.-D.; Chen, S.-Y.; Sun, Y.-H., Analysis of heavy oil fractions in high-temperature coal tar by capillary gas chromatography/fourier transform infrared spectrometry, Chin. J. Chromatogr., 18(3), 2000, 241-246.) NIST Spectra nist ri
      1659.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 180 C; CAS no: 92831; Active phase: OV-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Zhang, M.-J.; Shen, S.-D.; Chen, S.-Y.; Sun, Y.-H., Analysis of heavy oil fractions in high-temperature coal tar by capillary gas chromatography/fourier transform infrared spectrometry, Chin. J. Chromatogr., 18(3), 2000, 241-246.) NIST Spectra nist ri
      1661 (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: 92831; 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: 1.2±0.1 g/cm3
Boiling Point: 311.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 137.5±16.7 °C
Index of Refraction: 1.623
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 930.08
ACD/KOC (pH 5.5): 4639.46
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 930.08
ACD/KOC (pH 7.4): 4639.46
Polar Surface Area: 9 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 157.1±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) = 4.31
 Log Kow (Exper. database match) = 4.23
 Exper. Ref: De Voogt,P et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 294.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 75.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0002 (Modified Grain method)
 MP (exp database): 100.5 deg C
 BP (exp database): 311 deg C
 Subcooled liquid VP: 0.00109 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): 1.018
 log Kow used: 4.23 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.1237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.77E-005 atm-m3/mole
 Group Method: 2.28E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.710E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.23 (exp database)
 Log Kaw used: -2.710 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.940
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8474
 Biowin2 (Non-Linear Model) : 0.9625
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6635 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5934 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3753
 Biowin6 (MITI Non-Linear Model): 0.3599
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1289
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.145 Pa (0.00109 mm Hg)
 Log Koa (Koawin est ): 6.940
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.06E-005 
 Octanol/air (Koa) model: 2.14E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000745 
 Mackay model : 0.00165 
 Octanol/air (Koa) model: 0.000171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.9232 E-12 cm3/molecule-sec
 Half-Life = 0.828 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.932 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0012 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.04E+004
 Log Koc: 4.310 

 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 = 2.557 (BCF = 360.7)
 log Kow used: 4.23 (expkow database)

 Volatilization from Water:
 Henry LC: 2.28E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 36.04 hours (1.502 days)
 Half-Life from Model Lake : 506.4 hours (21.1 days)

 Removal In Wastewater Treatment:
 Total removal: 42.06 percent
 Total biodegradation: 0.41 percent
 Total sludge adsorption: 40.94 percent
 Total to Air: 0.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.733 19.9 1000 
 Water 15.1 900 1000 
 Soil 78.1 1.8e+003 1000 
 Sediment 6.1 8.1e+003 0 
 Persistence Time: 1.11e+003 hr




 

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