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7-Hydroxy-3-(3-methoxyphenoxy)-8-(1-pyrrolidinylmethyl)-2-(trifluoromethyl)-4H-chromen-4-one
COc1cccc(c1)Oc2c(=O)c3ccc(c(c3oc2C(F)(F)F)CN4CCCC4)O
InChI=1S/C22H20F3NO5/c1-29-13-5-4-6-14(11-13)30-20-18(28)15-7-8-17(27)16(12-26-9-2-3-10-26)19(15)31-21(20)22(23,24)25/h4-8,11,27H,2-3,9-10,12H2,1H3
UQEHTBQDVOGNJQ-UHFFFAOYSA-N
CSID:4625019, http://www.chemspider.com/Chemical-Structure.4625019.html (accessed 19:53, May 17, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.86 (Adapted Stein & Brown method) Melting Pt (deg C): 218.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-011 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 17.46 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2294 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.95E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.791E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -13.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3330 Biowin2 (Non-Linear Model) : 0.0205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3288 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9060 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2247 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1554 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): 2.24E-007 Pa (1.68E-009 mm Hg) Log Koa (Koawin est ): 17.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.4 Octanol/air (Koa) model: 1.14E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.4001 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.505 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.267E+005 Log Koc: 5.355 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 = 1.716 (BCF = 52) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 8.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.365E+012 hours (5.688E+010 days) Half-Life from Model Lake : 1.489E+013 hours (6.205E+011 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 1.12e-006 0.728 1000 Water 3.83 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.99 3.89e+004 0 Persistence Time: 8.31e+003 hr
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