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(2-Fluoro-4-methoxyphenyl)(4-methoxy-2,5-dipropylphenyl)methanone
Fc1cc(OC)ccc1C(=O)c2c(cc(OC)c(c2)CCC)CCC
InChI=1S/C21H25FO3/c1-5-7-14-12-20(25-4)15(8-6-2)11-18(14)21(23)17-10-9-16(24-3)13-19(17)22/h9-13H,5-8H2,1-4H3
IJIDFQDUWMLAHR-UHFFFAOYSA-N
CSID:9523438, http://www.chemspider.com/Chemical-Structure.9523438.html (accessed 04:52, Jun 1, 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) = 6.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.17 (Adapted Stein & Brown method) Melting Pt (deg C): 157.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-007 (Modified Grain method) Subcooled liquid VP: 2.83E-006 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): 0.01646 log Kow used: 6.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031507 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.414E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.57 (KowWin est) Log Kaw used: -5.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1536 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7427 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3592 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2432 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1868 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): 0.000377 Pa (2.83E-006 mm Hg) Log Koa (Koawin est ): 12.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00795 Octanol/air (Koa) model: 0.743 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.223 Mackay model : 0.389 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.4885 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.418 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.306 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.134E+004 Log Koc: 4.496 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 = 3.518 (BCF = 3293) log Kow used: 6.57 (estimated) Volatilization from Water: Henry LC: 3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.622E+004 hours (1509 days) Half-Life from Model Lake : 3.953E+005 hours (1.647E+004 days) Removal In Wastewater Treatment: Total removal: 93.52 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.75 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 0.0094 2.84 1000 Water 0.943 4.32e+003 1000 Soil 45.4 8.64e+003 1000 Sediment 53.7 3.89e+004 0 Persistence Time: 1.09e+004 hr
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