Try beta.chemspider
- Double-bond stereo
2-[(E)-(3-Chloro-4-hydroxyphenyl)(3-chloro-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]benzenesulfonic acid
c1ccc(c(c1)/C(=C/2\C=CC(=O)C(=C2)Cl)/c3ccc(c(c3)Cl)O)S(=O)(=O)O
InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,22H,(H,24,25,26)/b19-12+
QXTPRQZMDKBTAI-XDHOZWIPSA-N
CSID:10146403, http://www.chemspider.com/Chemical-Structure.10146403.html (accessed 01:42, May 10, 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.69 (Adapted Stein & Brown method) Melting Pt (deg C): 258.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-016 (Modified Grain method) Subcooled liquid VP: 1.62E-013 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): 449.8 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5699.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Vinyl/Allyl Ketones-acid Vinyl/Allyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.597E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -16.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1511 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0601 (months ) Biowin4 (Primary Survey Model) : 3.0102 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2596 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1574 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): 2.16E-011 Pa (1.62E-013 mm Hg) Log Koa (Koawin est ): 18.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E+005 Octanol/air (Koa) model: 4.1E+005 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 = 34.5428 E-12 cm3/molecule-sec Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.716 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 16.854521 E-17 cm3/molecule-sec Half-Life = 0.068 Days (at 7E11 mol/cm3) Half-Life = 1.632 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 1.313E+004 Log Koc: 4.118 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: 1.49 (estimated) Volatilization from Water: Henry LC: 4.52E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.665E+015 hours (1.11E+014 days) Half-Life from Model Lake : 2.907E+016 hours (1.211E+015 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 4.03e-005 1.34 1000 Water 34.8 1.44e+003 1000 Soil 65.1 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.49e+003 hr
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