Try beta.chemspider
2-(2,6-Difluorophenyl)-4-[2-ethoxy-4-(2-methyl-2-propanyl)phenyl]-4,5-dihydro-1,3-oxazole
CCOc1cc(ccc1C2COC(=N2)c3c(cccc3F)F)C(C)(C)C
InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3
IXSZQYVWNJNRAL-UHFFFAOYSA-N
CSID:135707, http://www.chemspider.com/Chemical-Structure.135707.html (accessed 00:19, Apr 24, 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) = 7.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.59 (Adapted Stein & Brown method) Melting Pt (deg C): 160.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.23E-007 (Modified Grain method) MP (exp database): 101.5 deg C VP (exp database): 1.64E-08 mm Hg at 25 deg C Subcooled liquid VP: 9.36E-008 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.003808 log Kow used: 7.21 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.0754 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0099482 mg/L Wat Sol (Exper. database match) = 0.08 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-008 atm-m3/mole Group Method: Incomplete Exper Database: 1.03E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.146E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.21 (KowWin est) Log Kaw used: -5.376 (exp database) Log Koa (KOAWIN v1.10 estimate): 12.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0956 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3208 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2798 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0508 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2719 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): 1.25E-005 Pa (9.36E-008 mm Hg) Log Koa (Koawin est ): 12.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.24 Octanol/air (Koa) model: 0.946 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.897 Mackay model : 0.951 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.1873 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.685 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.821E+005 Log Koc: 5.260 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 = 4.527 (BCF = 3.366e+004) log Kow used: 7.21 (estimated) Volatilization from Water: Henry LC: 1.03E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.078E+004 hours (449.1 days) Half-Life from Model Lake : 1.177E+005 hours (4906 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.0126 3.37 1000 Water 0.787 4.32e+003 1000 Soil 41.6 8.64e+003 1000 Sediment 57.6 3.89e+004 0 Persistence Time: 1.09e+004 hr
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