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9-fluorenol C13H10O structure

Flashcard maker : Sonia Kelly

Molecular Formula C13H10O
Average mass 182.218 Da
Density 1.3±0.1 g/cm3
Boiling Point 367.5±11.0 °C at 760 mmHg
Flash Point 131.3±11.5 °C
Molar Refractivity 55.4±0.3 cm3
Polarizability 22.0±0.5 10-24cm3
Surface Tension 53.8±3.0 dyne/cm
Molar Volume 145.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      155 °C TCI F0229
      155-157 °C Alfa Aesar
      153-154 °C Oxford University Chemical Safety Data (No longer updated) More details
      153.5 °C Jean-Claude Bradley Open Melting Point Dataset 15550, 23793
      156 °C Jean-Claude Bradley Open Melting Point Dataset 6291
      155-157 °C Alfa Aesar L01917
      154 °C Biosynth Q-101164
    • Experimental Boiling Point:

      367.5 °C Biosynth Q-101164
    • Experimental Flash Point:

      131.3 °C Biosynth Q-101164
    • Experimental Gravity:

      131.3 g/mL Biosynth Q-101164
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      155 °C TCI
      155 °C TCI F0229
  • Miscellaneous
    • Appearance:

      white powder Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L01917
      GHS07 Biosynth Q-101164
      H315; H319; H335 Biosynth Q-101164
      Irritant SynQuest 2702-1-05
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-101164
      Warning Biosynth Q-101164
  • Gas Chromatography
    • Retention Index (Kovats):

      1682 (estimated with error: 41) NIST Spectra mainlib_230895, replib_118674, replib_154960
    • Retention Index (Lee):

      280.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 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: 1689641; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1704 (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: 1689641; 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
      1791 (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: 1689641; 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):

      2473 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 1689641; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adamiec, J.; Rossner, J.; Velisek, J.; Cejpek, K.; Savel, J., Minor Strecker degradation products of phenylalanine and phenylglycine, Eur. Food Res. Technol., 212, 2001, 135-140.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 367.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 131.3±11.5 °C
Index of Refraction: 1.687
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.67
ACD/KOC (pH 5.5): 834.61
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.67
ACD/KOC (pH 7.4): 834.61
Polar Surface Area: 20 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 145.3±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) = 2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 335.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): 97.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.59E-007 (Modified Grain method)
 MP (exp database): 153.5 deg C
 Subcooled liquid VP: 1.35E-005 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): 65.44
 log Kow used: 2.71 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 130.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.12E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.414E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.71 (KowWin est)
 Log Kaw used: -6.602 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.312
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8195
 Biowin2 (Non-Linear Model) : 0.8233
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9564 (weeks )
 Biowin4 (Primary Survey Model) : 3.7143 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3872
 Biowin6 (MITI Non-Linear Model): 0.3758
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2385
 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): 0.0018 Pa (1.35E-005 mm Hg)
 Log Koa (Koawin est ): 9.312
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00167 
 Octanol/air (Koa) model: 0.000504 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0568 
 Mackay model : 0.118 
 Octanol/air (Koa) model: 0.0387 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.6381 E-12 cm3/molecule-sec
 Half-Life = 0.846 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.156 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 576.5
 Log Koc: 2.761 

 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 = 1.387 (BCF = 24.35)
 log Kow used: 2.71 (estimated)

 Volatilization from Water:
 Henry LC: 6.12E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.291E+005 hours (5381 days)
 Half-Life from Model Lake : 1.409E+006 hours (5.871E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 3.86 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.75 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 0.124 20.3 1000 
 Water 18.3 360 1000 
 Soil 81.4 720 1000 
 Sediment 0.182 3.24e+003 0 
 Persistence Time: 727 hr




 

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