Try beta.chemspider
1-[4-(5-Fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,2-dihydro-4H-3,1-benzoxazin-4-one
Fc1cc(c(O)cc1)C(C)(C)CC(O)(C(F)(F)F)CN2c3ccccc3C(=O)OC2
InChI=1S/C21H21F4NO4/c1-19(2,15-9-13(22)7-8-17(15)27)10-20(29,21(23,24)25)11-26-12-30-18(28)14-5-3-4-6-16(14)26/h3-9,27,29H,10-12H2,1-2H3
YDQGHSIYAPGSSM-UHFFFAOYSA-N
CSID:8269560, http://www.chemspider.com/Chemical-Structure.8269560.html (accessed 22:21, Jun 15, 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.02 (Adapted Stein & Brown method) Melting Pt (deg C): 212.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-012 (Modified Grain method) Subcooled liquid VP: 2E-010 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): 0.01999 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0623 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.65E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.767E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -11.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0695 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8523 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6439 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1454 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5498 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): 2.67E-008 Pa (2E-010 mm Hg) Log Koa (Koawin est ): 18.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 112 Octanol/air (Koa) model: 3.77E+005 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 = 112.7569 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.138 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 : 1.343E+004 Log Koc: 4.128 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 = 3.894 (BCF = 7838) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 5.65E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.142E+010 hours (8.926E+008 days) Half-Life from Model Lake : 2.337E+011 hours (9.738E+009 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 0.000323 2.28 1000 Water 0.791 4.32e+003 1000 Soil 54.8 8.64e+003 1000 Sediment 44.4 3.89e+004 0 Persistence Time: 1.41e+004 hr
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