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- Double-bond stereo
(4E)-4-{3-Methoxy-4-[(2-methylbenzyl)oxy]benzylidene}-2-(2-thienyl)-1,3-oxazol-5(4H)-one
Cc1ccccc1COc2ccc(cc2OC)/C=C/3\C(=O)OC(=N3)c4cccs4
InChI=1S/C23H19NO4S/c1-15-6-3-4-7-17(15)14-27-19-10-9-16(13-20(19)26-2)12-18-23(25)28-22(24-18)21-8-5-11-29-21/h3-13H,14H2,1-2H3/b18-12+
UYIVXYPSXUQQKD-LDADJPATSA-N
CSID:1379059, http://www.chemspider.com/Chemical-Structure.1379059.html (accessed 00:37, May 13, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.33 (Adapted Stein & Brown method) Melting Pt (deg C): 242.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-012 (Modified Grain method) Subcooled liquid VP: 6.6E-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): 0.1011 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0009904 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.17E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.551E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -8.675 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0472 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2523 (weeks-months) Biowin4 (Primary Survey Model) : 3.5774 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3146 Biowin6 (MITI Non-Linear Model): 0.0656 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1225 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): 8.8E-008 Pa (6.6E-010 mm Hg) Log Koa (Koawin est ): 13.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.1 Octanol/air (Koa) model: 18.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.5974 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.844 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 3.502E+005 Log Koc: 5.544 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 = 3.310 (BCF = 2041) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 5.17E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.28E+007 hours (9.501E+005 days) Half-Life from Model Lake : 2.488E+008 hours (1.037E+007 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.064 2.88 1000 Water 9.17 900 1000 Soil 58 1.8e+003 1000 Sediment 32.8 8.1e+003 0 Persistence Time: 1.72e+003 hr
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