Fluoren-2-ol C13H10O structure

C13H10O structure
Molecular Formula C13H10O
Average mass 182.218 Da
Density 1.2±0.1 g/cm3
Boiling Point 372.1±21.0 °C at 760 mmHg
Flash Point 182.0±13.9 °C
Molar Refractivity 55.7±0.3 cm3
Polarizability 22.1±0.5 10-24cm3
Surface Tension 56.2±3.0 dyne/cm
Molar Volume 146.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1714 (estimated with error: 70) NIST Spectra mainlib_133894
    • Retention Index (Lee):

      277.3 (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: 2443585; 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):

      1941 (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: 2443585; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 372.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 182.0±13.9 °C
Index of Refraction: 1.683
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.99
ACD/KOC (pH 5.5): 1695.89
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.35
ACD/KOC (pH 7.4): 1691.10
Polar Surface Area: 20 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 146.8±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) = 3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 332.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): 101.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.96E-006 (Modified Grain method)
 Subcooled liquid VP: 1.65E-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): 96.28
 log Kow used: 3.22 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.6984 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.67E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.371E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.22 (KowWin est)
 Log Kaw used: -4.824 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.044
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8742
 Biowin2 (Non-Linear Model) : 0.8925
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8816 (weeks )
 Biowin4 (Primary Survey Model) : 3.6458 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3269
 Biowin6 (MITI Non-Linear Model): 0.2160
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2448
 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): 0.0022 Pa (1.65E-005 mm Hg)
 Log Koa (Koawin est ): 8.044
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00136 
 Octanol/air (Koa) model: 2.72E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0469 
 Mackay model : 0.0984 
 Octanol/air (Koa) model: 0.00217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 222.0429 E-12 cm3/molecule-sec
 Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.578 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 14.460000 E-17 cm3/molecule-sec
 Half-Life = 0.079 Days (at 7E11 mol/cm3)
 Half-Life = 1.902 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 335.6
 Log Koc: 2.526 

 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 = 1.776 (BCF = 59.75)
 log Kow used: 3.22 (estimated)

 Volatilization from Water:
 Henry LC: 3.67E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2155 hours (89.79 days)
 Half-Life from Model Lake : 2.362E+004 hours (984.2 days)

 Removal In Wastewater Treatment:
 Total removal: 8.08 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.92 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0738 0.719 1000 
 Water 25 360 1000 
 Soil 74.3 720 1000 
 Sediment 0.636 3.24e+003 0 
 Persistence Time: 461 hr




 

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