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- Double-bond stereo
1-[(E)-{[4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)phenyl]imino}methyl]-2-naphthol
c1ccc2c(c1)ccc(c2/C=N/c3ccc(cc3)S(=O)(=O)N4CCc5c4cccc5)O
InChI=1S/C25H20N2O3S/c28-25-14-9-18-5-1-3-7-22(18)23(25)17-26-20-10-12-21(13-11-20)31(29,30)27-16-15-19-6-2-4-8-24(19)27/h1-14,17,28H,15-16H2/b26-17+
MHCNBNAVEQKDDR-YZSQISJMSA-N
CSID:12534848, http://www.chemspider.com/Chemical-Structure.12534848.html (accessed 02:27, May 18, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.23 (Adapted Stein & Brown method) Melting Pt (deg C): 265.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.63E-015 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 0.1498 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0075967 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.119E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -10.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7140 Biowin2 (Non-Linear Model) : 0.1693 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2338 (months ) Biowin4 (Primary Survey Model) : 3.2007 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4291 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6279 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): 3.25E-010 Pa (2.44E-012 mm Hg) Log Koa (Koawin est ): 16.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22E+003 Octanol/air (Koa) model: 4.61E+003 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 = 150.4317 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.853 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6.569E+006 Log Koc: 6.817 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 = 3.549 (BCF = 3542) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 4.31E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.812E+009 hours (1.172E+008 days) Half-Life from Model Lake : 3.068E+010 hours (1.278E+009 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 0.024 1.71 1000 Water 5.17 1.44e+003 1000 Soil 48.8 2.88e+003 1000 Sediment 46 1.3e+004 0 Persistence Time: 3.05e+003 hr
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