Try beta.chemspider
- Double-bond stereo
2-[(E)-2-(4-Methoxyphenyl)vinyl]-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-one
COc1ccc(cc1)/C=C/c2nc3c(c4c(s3)CCCC4)c(=O)o2
InChI=1S/C19H17NO3S/c1-22-13-9-6-12(7-10-13)8-11-16-20-18-17(19(21)23-16)14-4-2-3-5-15(14)24-18/h6-11H,2-5H2,1H3/b11-8+
WZZIVJSZVVAYNL-DHZHZOJOSA-N
CSID:4501630, http://www.chemspider.com/Chemical-Structure.4501630.html (accessed 07:08, Jun 17, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.69 (Adapted Stein & Brown method) Melting Pt (deg C): 211.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-010 (Modified Grain method) Subcooled liquid VP: 3.14E-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): 0.7298 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46823 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.67E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.001E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -6.719 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0014 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3815 (weeks-months) Biowin4 (Primary Survey Model) : 3.5271 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2151 Biowin6 (MITI Non-Linear Model): 0.0616 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0940 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): 4.19E-006 Pa (3.14E-008 mm Hg) Log Koa (Koawin est ): 11.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.717 Octanol/air (Koa) model: 0.0615 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.831 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.1264 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 106.7264 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.295 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.203 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.214E+004 Log Koc: 4.915 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 = 2.900 (BCF = 794.2) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 4.67E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.31E+005 hours (9624 days) Half-Life from Model Lake : 2.52E+006 hours (1.05E+005 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.0718 2.36 1000 Water 13.3 900 1000 Soil 71.5 1.8e+003 1000 Sediment 15 8.1e+003 0 Persistence Time: 1.34e+003 hr
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