Try beta.chemspider
- Charge
- Double-bond stereo
(2E)-3-(3-{[(3-Methoxy-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]amino}phenyl)acrylate
O=C\1C(\C=C(\OC)/C=C/1)=CNc2cc(\C=C\C([O-])=O)ccc2
InChI=1S/C17H15NO4/c1-22-15-6-7-16(19)13(10-15)11-18-14-4-2-3-12(9-14)5-8-17(20)21/h2-11,18H,1H3,(H,20,21)/p-1/b8-5+,13-11?
LNDHHXKFMMIOCK-JPWQVFTHSA-M
CSID:5621682, http://www.chemspider.com/Chemical-Structure.5621682.html (accessed 19:13, Jun 27, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.15 (Adapted Stein & Brown method) Melting Pt (deg C): 197.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-009 (Modified Grain method) Subcooled liquid VP: 1.84E-007 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): 1735 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1532.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.358E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -14.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1044 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7407 (weeks-months) Biowin4 (Primary Survey Model) : 3.6640 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0407 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8065 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-005 Pa (1.84E-007 mm Hg) Log Koa (Koawin est ): 15.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.122 Octanol/air (Koa) model: 789 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.815 Mackay model : 0.907 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.1889 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 152.8489 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.855 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.840 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 5.275001 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 6.325000 E-17 cm3/molecule-sec [Trans-] Half-Life = 5.214 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.348 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.15 Log Koc: 1.084 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 = 0.500 (BCF = 3.162) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 2.3E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.389E+012 hours (1.829E+011 days) Half-Life from Model Lake : 4.788E+013 hours (1.995E+012 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 1.94e-008 1.29 1000 Water 33.3 900 1000 Soil 66.6 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.18e+003 hr
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