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- Double-bond stereo
(4E)-4-[2-(Heptyloxy)benzylidene]-3-phenyl-1,2-oxazol-5(4H)-one
CCCCCCCOc1ccccc1/C=C/2\C(=NOC2=O)c3ccccc3
InChI=1S/C23H25NO3/c1-2-3-4-5-11-16-26-21-15-10-9-14-19(21)17-20-22(24-27-23(20)25)18-12-7-6-8-13-18/h6-10,12-15,17H,2-5,11,16H2,1H3/b20-17+
QWFJPWOYGCCZPE-LVZFUZTISA-N
CSID:1366819, http://www.chemspider.com/Chemical-Structure.1366819.html (accessed 22:59, Jun 15, 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) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.83 (Adapted Stein & Brown method) Melting Pt (deg C): 210.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-010 (Modified Grain method) Subcooled liquid VP: 1.74E-008 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): 0.00883 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00031132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.26E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.966E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -5.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.172 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9429 Biowin2 (Non-Linear Model) : 0.9768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6582 (weeks-months) Biowin4 (Primary Survey Model) : 3.6744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2031 Biowin6 (MITI Non-Linear Model): 0.0503 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0585 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): 2.32E-006 Pa (1.74E-008 mm Hg) Log Koa (Koawin est ): 12.172 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29 Octanol/air (Koa) model: 0.365 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.5118 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.795 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): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.045E+005 Log Koc: 5.848 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 = 4.497 (BCF = 3.144e+004) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 9.26E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.206E+004 hours (502.3 days) Half-Life from Model Lake : 1.317E+005 hours (5487 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.92 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 0.0383 2.82 1000 Water 2.29 900 1000 Soil 31.1 1.8e+003 1000 Sediment 66.5 8.1e+003 0 Persistence Time: 3.04e+003 hr
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