Try beta.chemspider
- Double-bond stereo
(2-Bromo-6-chloro-4-{(1E)-2-cyano-3-[(4-methoxyphenyl)amino]-3-oxo-1-propen-1-yl}phenoxy)acetic acid
COc1ccc(cc1)NC(=O)/C(=C/c2cc(c(c(c2)Br)OCC(=O)O)Cl)/C#N
InChI=1S/C19H14BrClN2O5/c1-27-14-4-2-13(3-5-14)23-19(26)12(9-22)6-11-7-15(20)18(16(21)8-11)28-10-17(24)25/h2-8H,10H2,1H3,(H,23,26)(H,24,25)/b12-6+
YNZKQKJDYNCBQI-WUXMJOGZSA-N
CSID:1065334, http://www.chemspider.com/Chemical-Structure.1065334.html (accessed 22:01, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.41 (Adapted Stein & Brown method) Melting Pt (deg C): 277.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-014 (Modified Grain method) Subcooled liquid VP: 6.82E-012 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): 0.1262 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.309 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.389E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -18.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0867 Biowin2 (Non-Linear Model) : 0.9944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9392 (months ) Biowin4 (Primary Survey Model) : 3.5370 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3749 Biowin6 (MITI Non-Linear Model): 0.0283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2909 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): 9.09E-010 Pa (6.82E-012 mm Hg) Log Koa (Koawin est ): 22.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.3E+003 Octanol/air (Koa) model: 7.41E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.0907 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.669 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 231.6 Log Koc: 2.365 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: 4.34 (estimated) Volatilization from Water: Henry LC: 1.77E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.138E+016 hours (2.974E+015 days) Half-Life from Model Lake : 7.787E+017 hours (3.245E+016 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 2.05e-008 5.23 1000 Water 7.99 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 5.42 1.3e+004 0 Persistence Time: 3.02e+003 hr
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