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- Double-bond stereo
N-{(1E,6Z)-6-[2-(1-Hydroxy-4(1H)-pyridinylidene)ethylidene]-2,4-cyclohexadien-1-ylidene}-4-methoxybenzenesulfonamide
O=S(=O)(/N=C2\C=C/C=C\C2=C\C=C1\C=C/N(O)/C=C1)c3ccc(OC)cc3
InChI=1S/C20H18N2O4S/c1-26-18-8-10-19(11-9-18)27(24,25)21-20-5-3-2-4-17(20)7-6-16-12-14-22(23)15-13-16/h2-15,23H,1H3/b17-7-,21-20+
MYEJOKLXXLVMPR-HKWRTPLHSA-N
CSID:8018665, http://www.chemspider.com/Chemical-Structure.8018665.html (accessed 20:45, Apr 23, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.32 (Adapted Stein & Brown method) Melting Pt (deg C): 251.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-015 (Modified Grain method) Subcooled liquid VP: 4.57E-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): 0.01491 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.092772 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.231E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -9.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6974 Biowin2 (Non-Linear Model) : 0.4567 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2959 (weeks-months) Biowin4 (Primary Survey Model) : 3.3731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1352 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1824 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): 6.09E-011 Pa (4.57E-013 mm Hg) Log Koa (Koawin est ): 15.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92E+004 Octanol/air (Koa) model: 585 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 = 355.4164 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.668 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.970000 E-17 cm3/molecule-sec Half-Life = 0.582 Days (at 7E11 mol/cm3) Half-Life = 13.961 Hrs 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 : 5.385E+005 Log Koc: 5.731 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 = 4.188 (BCF = 1.541e+004) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 2.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.978E+007 hours (2.074E+006 days) Half-Life from Model Lake : 5.431E+008 hours (2.263E+007 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 0.0115 0.687 1000 Water 2.95 900 1000 Soil 32.1 1.8e+003 1000 Sediment 65 8.1e+003 0 Persistence Time: 2.77e+003 hr
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