- 2 of 2 defined stereocentres
2-[(3S,4R)-3-Hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-1-isoindolinone
CC1([C@H]([C@@H](c2cc(ccc2O1)OC(F)(F)F)N3Cc4ccccc4C3=O)O)C
InChI=1S/C20H18F3NO4/c1-19(2)17(25)16(24-10-11-5-3-4-6-13(11)18(24)26)14-9-12(27-20(21,22)23)7-8-15(14)28-19/h3-9,16-17,25H,10H2,1-2H3/t16-,17+/m1/s1
ZORATYFUTXFLJS-SJORKVTESA-N
CSID:115290, http://www.chemspider.com/Chemical-Structure.115290.html (accessed 16:31, Apr 19, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.42 (Adapted Stein & Brown method) Melting Pt (deg C): 205.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.87E-012 (Modified Grain method) Subcooled liquid VP: 5.57E-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): 105.6 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 632.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.367E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -12.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4699 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6932 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1678 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0262 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1376 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): 7.43E-008 Pa (5.57E-010 mm Hg) Log Koa (Koawin est ): 14.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.4 Octanol/air (Koa) model: 32.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 328.7489 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.426 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.737500 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.825 Hrs 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 : 72.04 Log Koc: 1.858 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 = 0.656 (BCF = 4.525) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 1.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.106E+011 hours (4.608E+009 days) Half-Life from Model Lake : 1.206E+012 hours (5.027E+010 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.000125 0.612 1000 Water 30.2 4.32e+003 1000 Soil 69.7 8.64e+003 1000 Sediment 0.0953 3.89e+004 0 Persistence Time: 2.45e+003 hr
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