Try beta.chemspider
1-[4-(Trifluoromethyl)benzyl]pentacyclo[6.6.6.0~2,7~.0~9,14~.0~15,20~]icosa-2,4,6,9,11,13,15,17,19-nonaene-3,6-diol
FC(F)(F)c1ccc(cc1)CC64c2c(c(O)ccc2O)C(c3ccccc34)c5ccccc56
InChI=1S/C28H19F3O2/c29-28(30,31)17-11-9-16(10-12-17)15-27-20-7-3-1-5-18(20)24(19-6-2-4-8-21(19)27)25-22(32)13-14-23(33)26(25)27/h1-14,24,32-33H,15H2
IGLDRPDKUNLCFI-UHFFFAOYSA-N
CSID:9445732, http://www.chemspider.com/Chemical-Structure.9445732.html (accessed 19:47, Jul 6, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.41 (Adapted Stein & Brown method) Melting Pt (deg C): 231.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-013 (Modified Grain method) Subcooled liquid VP: 3.71E-011 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): 0.000469 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7807e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.79E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.781E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -11.626 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1726 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4550 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7210 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3123 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8759 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): 4.95E-009 Pa (3.71E-011 mm Hg) Log Koa (Koawin est ): 18.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 606 Octanol/air (Koa) model: 1.11E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.7429 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.590 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.085E+009 Log Koc: 9.035 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 = 4.313 (BCF = 2.058e+004) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 5.79E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.132E+010 hours (8.883E+008 days) Half-Life from Model Lake : 2.326E+011 hours (9.69E+009 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.00168 3.18 1000 Water 0.677 4.32e+003 1000 Soil 51.9 8.64e+003 1000 Sediment 47.4 3.89e+004 0 Persistence Time: 1.4e+004 hr
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