2-Naphthol C10H8O structure – Flashcards

Flashcard maker : Stephanie Landry

Molecular Formula C10H8O
Average mass 144.170 Da
Density 1.2±0.1 g/cm3
Boiling Point 285.5±0.0 °C at 760 mmHg
Flash Point 144.0±10.6 °C
Molar Refractivity 46.0±0.3 cm3
Polarizability 18.2±0.5 10-24cm3
Surface Tension 51.1±3.0 dyne/cm
Molar Volume 122.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      121 °C TCI N0027
      120-124 °C Alfa Aesar
      122 °C Oxford University Chemical Safety Data (No longer updated) More details
      119-122 °C Merck Millipore 3827, 822290
      123 °C Jean-Claude Bradley Open Melting Point Dataset 13877, 20176
      122 °C Jean-Claude Bradley Open Melting Point Dataset 15310, 17218, 2947
      120-124 °C Alfa Aesar A14564
      120-124 °C Matrix Scientific 097560
      121 °C Biosynth Q-200737
      120-122 °C (Literature) LabNetwork LN00194446
      123 °C FooDB FDB000877
    • Experimental Boiling Point:

      285-286 °C Alfa Aesar
      285 °C Oxford University Chemical Safety Data (No longer updated) More details
      285-286 °C Alfa Aesar A14564
      285-286 °C Matrix Scientific 097560
      285-286 °C (Literature) LabNetwork LN00194446
      285-286 °C FooDB FDB000877
    • Experimental Flash Point:

      153 °C Alfa Aesar
      161 °C Oxford University Chemical Safety Data (No longer updated) More details
      153 °C Alfa Aesar
      153 °C Biosynth Q-200737
      153 °F (67.2222 °C)
      Alfa Aesar A14564
      153 °C LabNetwork LN00194446
    • Experimental Gravity:

      1.28 g/mL Alfa Aesar A14564
      1.28 g/mL Matrix Scientific 097560
      153 g/mL Biosynth Q-200737
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      121 °C TCI
      121 °C TCI N0027
  • Miscellaneous
    • Appearance:

      white or off-white powder with a slight Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Dust may form explosive mixturewith air. Incompatible with strong oxidizing agents, phenol. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1960 mg kg-1, IPR-MUS LD50 98 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/22-50 Alfa Aesar A14564
      24/25-61 Alfa Aesar A14564
      9 Alfa Aesar A14564
      GHS07; GHS09 Biosynth Q-200737
      H302; H332; H400 Biosynth Q-200737
      H400-H302-H332 Alfa Aesar A14564
      IRRITANT Matrix Scientific 097560
      P261-P273-P304+P340-P301+P312-P312-P501a Alfa Aesar A14564
      P273 Biosynth Q-200737
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14564
      Warning Biosynth Q-200737
      WARNING: Irritates skin & eyes, may injure liver, kidney Alfa Aesar A14564
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14564
      Xn,N Abblis Chemicals AB1001922
    • Target Organs:

      Others TargetMol T0671
    • Bio Activity:

      Others TargetMol T0671
  • Gas Chromatography
    • Retention Index (Kovats):

      1452 (estimated with error: 70) NIST Spectra mainlib_229333, replib_113306, replib_288995
      1517 (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: 135193; 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
      1531 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 135193; Active phase: SE-30; Data type: Kovats RI; Authors: Sellier, F.; Tersac, G.; Guiochon, G., Etude de la polarite d’un poly(oxy aryl sulfonyl arylene) utilise comme phase stationnaire en chromatographie gaz-liquide, J. Chromatogr., 219, 1981, 213-224.) NIST Spectra nist ri
    • Retention Index (Lee):

      260.22 (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: 135193; 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., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 270 C; Start time: 2 min; CAS no: 135193; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Williams, P.T.; Horne, P.A., Analysis of aromatic hydrocarbons in pyrolytic oil derived from biomass, J. Anal. Appl. Pyrolysis, 31, 1995, 15-37.) NIST Spectra nist ri
      259.7 (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: 300 C; Start time: 2 min; CAS no: 135193; Active phase: SPB-5; Data type: Lee RI; Authors: Knobloch, T.; Engewald, W., Identification of some polar polycyclic compounds in emissions from brown-coal-fired residential stoves, J. Hi. Res. Chromatogr., 16, 1993, 239-242.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1524 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 135193; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Rodin, A.A., Gas Chromatographic One-Step Determination of Number of Hydroxyl Groups in Polyphenols with Mixed Derivatization Reagents, Zh. Anal. Khim. (Rus.), 57(7), 2002, 732-736, In original 732-736.) NIST Spectra nist ri
      1471 (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: 135193; 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
      1536 (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: 5 K/min; Start T: 70 C; End T: 280 C; End time: 17.5 min; Start time: 0.5 min; CAS no: 135193; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Amorim, L.C.A.; Dimandja, J.-M.; Cardeal, Z. de.L., Analysis of hydroxylated polycyclic aromatoc hydrocarbons in urine using comprehensive two-dimensional gas chromatography with a flame ionization detector, J. Chromatogr. A., 1216, 2009, 2900-2904.) NIST Spectra nist ri
    • Retention Index (Linear):

      1560.1 (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: 135193; 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
      1514.5 (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: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 135193; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 135193; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1520.1 (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: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 5 min; CAS no: 135193; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 5 min; CAS no: 135193; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1520.5 (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; CAS no: 135193; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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; CAS no: 135193; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1523.8 (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: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 135193; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 135193; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1497 (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: 135193; 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
      1525 (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: 135193; 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: 285.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 144.0±10.6 °C
Index of Refraction: 1.678
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.86
ACD/KOC (pH 5.5): 925.75
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.22
ACD/KOC (pH 7.4): 919.61
Polar Surface Area: 20 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 122.0±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) = 2.69
 Log Kow (Exper. database match) = 2.70
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 282.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): 67.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000164 (Modified Grain method)
 MP (exp database): 123 deg C
 BP (exp database): 285 deg C
 VP (exp database): 3.20E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00298 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): 1512
 log Kow used: 2.70 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 755 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1244.5 mg/L
 Wat Sol (Exper. database match) = 755.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.47E-008 atm-m3/mole
 Group Method: 4.55E-008 atm-m3/mole
 Exper Database: 2.74E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.058E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.70 (exp database)
 Log Kaw used: -5.951 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.651
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7947
 Biowin2 (Non-Linear Model) : 0.8665
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9369 (weeks )
 Biowin4 (Primary Survey Model) : 3.6794 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4050
 Biowin6 (MITI Non-Linear Model): 0.4238
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2488
 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): 0.397 Pa (0.00298 mm Hg)
 Log Koa (Koawin est ): 8.651
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.55E-006 
 Octanol/air (Koa) model: 0.00011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000273 
 Mackay model : 0.000604 
 Octanol/air (Koa) model: 0.00872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.641 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000438 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2976
 Log Koc: 3.474 

 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 = 1.379 (BCF = 23.93)
 log Kow used: 2.70 (expkow database)

 Volatilization from Water:
 Henry LC: 2.74E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.566E+004 hours (1069 days)
 Half-Life from Model Lake : 2.8E+005 hours (1.167E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 3.81 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.70 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 0.119 1.51 1000 
 Water 24.3 360 1000 
 Soil 75.3 720 1000 
 Sediment 0.237 3.24e+003 0 
 Persistence Time: 501 hr




 

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