9-Fluorenemethanol C14H12O structure

C14H12O structure
Molecular Formula C14H12O
Average mass 196.245 Da
Density 1.2±0.1 g/cm3
Boiling Point 363.9±11.0 °C at 760 mmHg
Flash Point 167.4±15.1 °C
Molar Refractivity 60.0±0.3 cm3
Polarizability 23.8±0.5 10-24cm3
Surface Tension 51.8±3.0 dyne/cm
Molar Volume 166.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy
      [NC-30267]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30267]
      36/37/38 Novochemy
      [NC-30267]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15212
      GHS07; GHS09 Novochemy
      [NC-30267]
      H332; H403 Novochemy
      [NC-30267]
      IRRITANT Matrix Scientific 075560
      Irritant SynQuest 2601-1-X2, 62113
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-30267]
      R36/37/38 SynQuest 2601-1-X2, 62113
      S22,S24/25,S26,S36/37/39,S45 SynQuest 2601-1-X2, 62113
      Warning Novochemy
      [NC-30267]
      Xn Novochemy
      [NC-30267]
  • Gas Chromatography
    • Retention Index (Kovats):

      1797 (estimated with error: 41) NIST Spectra mainlib_235988, replib_90870
    • Retention Index (Lee):

      277.3 (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: 24324172; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 363.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 167.4±15.1 °C
Index of Refraction: 1.639
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 153.19
ACD/KOC (pH 5.5): 1275.85
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.19
ACD/KOC (pH 7.4): 1275.85
Polar Surface Area: 20 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 166.9±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) = 2.69
 Log Kow (Exper. database match) = 2.89
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 351.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): 106.97 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.94E-007 (Modified Grain method)
 MP (exp database): 105-107 deg C
 Subcooled liquid VP: 4.81E-006 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): 39.09
 log Kow used: 2.89 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 40.959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.12E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.245E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.89 (exp database)
 Log Kaw used: -6.479 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.369
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8675
 Biowin2 (Non-Linear Model) : 0.8718
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8506 (weeks )
 Biowin4 (Primary Survey Model) : 3.6255 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3948
 Biowin6 (MITI Non-Linear Model): 0.3816
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1500
 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): 0.000641 Pa (4.81E-006 mm Hg)
 Log Koa (Koawin est ): 9.369
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00468 
 Octanol/air (Koa) model: 0.000574 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.145 
 Mackay model : 0.272 
 Octanol/air (Koa) model: 0.0439 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.8405 E-12 cm3/molecule-sec
 Half-Life = 0.773 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.274 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1114
 Log Koc: 3.047 

 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 = 0.875 (BCF = 7.504)
 log Kow used: 2.89 (expkow database)

 Volatilization from Water:
 Henry LC: 8.12E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.01E+005 hours (4209 days)
 Half-Life from Model Lake : 1.102E+006 hours (4.592E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 4.86 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.74 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 0.148 18.5 1000 
 Water 17.9 360 1000 
 Soil 81.7 720 1000 
 Sediment 0.245 3.24e+003 0 
 Persistence Time: 724 hr




 

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