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- Double-bond stereo
(4Z)-4-[4-Methoxy-3-(phenoxymethyl)benzylidene]-3-phenyl-1,2-oxazol-5(4H)-one
COc1ccc(cc1COc2ccccc2)/C=C\3/C(=NOC3=O)c4ccccc4
InChI=1S/C24H19NO4/c1-27-22-13-12-17(14-19(22)16-28-20-10-6-3-7-11-20)15-21-23(25-29-24(21)26)18-8-4-2-5-9-18/h2-15H,16H2,1H3/b21-15-
MSRSZOCZYQTKQX-QNGOZBTKSA-N
CSID:4798970, http://www.chemspider.com/Chemical-Structure.4798970.html (accessed 01:32, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.01 (Adapted Stein & Brown method) Melting Pt (deg C): 234.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-011 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 0.06315 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00095147 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.272E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -8.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0841 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2752 (weeks-months) Biowin4 (Primary Survey Model) : 3.4557 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0137 Biowin6 (MITI Non-Linear Model): 0.0113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2275 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): 2.45E-007 Pa (1.84E-009 mm Hg) Log Koa (Koawin est ): 14.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.2 Octanol/air (Koa) model: 28.9 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 = 87.3727 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.469 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.124E+005 Log Koc: 5.710 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 = 3.606 (BCF = 4036) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 8.08E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.423E+007 hours (5.927E+005 days) Half-Life from Model Lake : 1.552E+008 hours (6.466E+006 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.042 2.4 1000 Water 6.16 900 1000 Soil 47.2 1.8e+003 1000 Sediment 46.6 8.1e+003 0 Persistence Time: 2.15e+003 hr
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