- Double-bond stereo
(9Z)-N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-9H-thioxanthene-2-sulfonamide
CN1CCN(CC1)CC/C=C\2/c3ccccc3Sc4c2cc(cc4)S(=O)(=O)N(C)C
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
GFBKORZTTCHDGY-UWVJOHFNSA-N
CSID:819430, http://www.chemspider.com/Chemical-Structure.819430.html (accessed 04:24, Dec 1, 2023)
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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.82 (Adapted Stein & Brown method) Melting Pt (deg C): 241.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-012 (Modified Grain method) Subcooled liquid VP: 7.67E-010 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): 19.61 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 504.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.051E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -12.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1258 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7092 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6317 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5407 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6562 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): 1.02E-007 Pa (7.67E-010 mm Hg) Log Koa (Koawin est ): 15.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.3 Octanol/air (Koa) model: 1.29E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 514.4824 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.969 Min Ozone Reaction: OVERALL Ozone Rate Constant = 63.990002 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.789 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.403E+006 Log Koc: 6.147 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 = 1.941 (BCF = 87.27) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 1.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.865E+010 hours (4.111E+009 days) Half-Life from Model Lake : 1.076E+012 hours (4.484E+010 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 4.19e-005 0.231 1000 Water 5.03 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.45 3.89e+004 0 Persistence Time: 7.38e+003 hr
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