Try beta.chemspider
11-Fluoro-2,3-dihydrobenzo[k]fluoranthene-2,3-diol
c1cc2cc-3c(cc2c(c1)F)C4=CC(C(c5c4c3ccc5)O)O
InChI=1S/C20H13FO2/c21-17-6-1-3-10-7-14-11-4-2-5-12-19(11)16(9-18(22)20(12)23)15(14)8-13(10)17/h1-9,18,20,22-23H
RIYDEYLGNYBGSV-UHFFFAOYSA-N
CSID:164543, http://www.chemspider.com/Chemical-Structure.164543.html (accessed 18:10, May 7, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.39 (Adapted Stein & Brown method) Melting Pt (deg C): 188.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-011 (Modified Grain method) Subcooled liquid VP: 2.34E-009 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): 37.9 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 243.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.754E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -7.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9201 Biowin2 (Non-Linear Model) : 0.7156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8466 (weeks ) Biowin4 (Primary Survey Model) : 3.6676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2109 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4467 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): 3.12E-007 Pa (2.34E-009 mm Hg) Log Koa (Koawin est ): 10.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62 Octanol/air (Koa) model: 0.00553 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.307 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 322.9845 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.844 Min Ozone Reaction: OVERALL Ozone Rate Constant = 759.294006 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.173 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1974 Log Koc: 3.295 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 = 1.541 (BCF = 34.74) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 8.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.159E+006 hours (4.831E+004 days) Half-Life from Model Lake : 1.265E+007 hours (5.27E+005 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.00365 0.0346 1000 Water 25.8 360 1000 Soil 73.9 720 1000 Sediment 0.365 3.24e+003 0 Persistence Time: 455 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight