Try beta.chemspider
- Double-bond stereo
(4E)-4-(2,4-Dichlorobenzylidene)-2-[(E)-2-phenylvinyl]-1,3-oxazol-5(4H)-one
c1ccc(cc1)/C=C/C2=N/C(=C/c3ccc(cc3Cl)Cl)/C(=O)O2
InChI=1S/C18H11Cl2NO2/c19-14-8-7-13(15(20)11-14)10-16-18(22)23-17(21-16)9-6-12-4-2-1-3-5-12/h1-11H/b9-6+,16-10+
XQRONKMIUVUNQG-FYGXEABWSA-N
CSID:5010117, http://www.chemspider.com/Chemical-Structure.5010117.html (accessed 00:46, May 7, 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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.72 (Adapted Stein & Brown method) Melting Pt (deg C): 195.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-009 (Modified Grain method) Subcooled liquid VP: 9.43E-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): 0.1238 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.634E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -5.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5211 Biowin2 (Non-Linear Model) : 0.4922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1876 (months ) Biowin4 (Primary Survey Model) : 3.2543 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1285 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5624 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): 1.26E-005 Pa (9.43E-008 mm Hg) Log Koa (Koawin est ): 10.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.239 Octanol/air (Koa) model: 0.0171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.896 Mackay model : 0.95 Octanol/air (Koa) model: 0.577 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.3893 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 84.9893 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.659 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 3.150000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 8.731 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.675E+005 Log Koc: 5.224 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 = 3.568 (BCF = 3702) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 1.22E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8905 hours (371.1 days) Half-Life from Model Lake : 9.73E+004 hours (4054 days) Removal In Wastewater Treatment: Total removal: 88.76 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.02 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 0.0329 2.4 1000 Water 5.04 1.44e+003 1000 Soil 48.4 2.88e+003 1000 Sediment 46.5 1.3e+004 0 Persistence Time: 3.09e+003 hr
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