Try beta.chemspider
- Double-bond stereo
(4Z)-4-(4-Ethoxy-3-methoxybenzylidene)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-one
CCOc1ccc(cc1OC)/C=C\2/C(=O)OC(=N2)c3cc(c(c(c3)OC)OC)OC
InChI=1S/C22H23NO7/c1-6-29-16-8-7-13(10-17(16)25-2)9-15-22(24)30-21(23-15)14-11-18(26-3)20(28-5)19(12-14)27-4/h7-12H,6H2,1-5H3/b15-9-
KQDUTNQHICTYOT-DHDCSXOGSA-N
CSID:1386151, http://www.chemspider.com/Chemical-Structure.1386151.html (accessed 12:42, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.42 (Adapted Stein & Brown method) Melting Pt (deg C): 233.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-011 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 5.319 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011169 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.186E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -10.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3845 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1352 (months ) Biowin4 (Primary Survey Model) : 3.8658 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9008 Biowin6 (MITI Non-Linear Model): 0.6912 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9755 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): 2.71E-007 Pa (2.03E-009 mm Hg) Log Koa (Koawin est ): 14.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.1 Octanol/air (Koa) model: 27.7 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 = 227.7408 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 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 : 5.72E+005 Log Koc: 5.757 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 = 1.713 (BCF = 51.7) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 2.93E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.063E+009 hours (1.693E+008 days) Half-Life from Model Lake : 4.432E+010 hours (1.847E+009 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.000957 1.04 1000 Water 10.3 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.353 1.3e+004 0 Persistence Time: 2.67e+003 hr
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