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- Double-bond stereo
10-[(4-Methylphenyl)sulfonyl]-5-[(E)-2-phenylvinyl]-2-thia-10-azatricyclo[9.3.1.1~4,8~]hexadeca-1(15),4(16),5,7,11,13-hexaene
O=S(=O)(N2c4cccc(SCc1c(ccc(c1)C2)\C=C\c3ccccc3)c4)c5ccc(cc5)C
InChI=1S/C29H25NO2S2/c1-22-10-16-29(17-11-22)34(31,32)30-20-24-13-15-25(14-12-23-6-3-2-4-7-23)26(18-24)21-33-28-9-5-8-27(30)19-28/h2-19H,20-21H2,1H3/b14-12+
QYVGWHYAGFDZNB-WYMLVPIESA-N
CSID:8871551, http://www.chemspider.com/Chemical-Structure.8871551.html (accessed 17:41, Jul 7, 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) = 8.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.69 (Adapted Stein & Brown method) Melting Pt (deg C): 275.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-014 (Modified Grain method) Subcooled liquid VP: 9.08E-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): 3.818e-006 log Kow used: 8.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5093e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.617E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.51 (KowWin est) Log Kaw used: -8.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7001 Biowin2 (Non-Linear Model) : 0.1850 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0775 (months ) Biowin4 (Primary Survey Model) : 3.0863 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6528 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0061 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): 1.21E-009 Pa (9.08E-012 mm Hg) Log Koa (Koawin est ): 16.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.48E+003 Octanol/air (Koa) model: 1.87E+004 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 = 166.7974 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 174.3974 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.770 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.736 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 3.874E+007 Log Koc: 7.588 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 = 2.741 (BCF = 550.7) log Kow used: 8.51 (estimated) Volatilization from Water: Henry LC: 1.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.238E+007 hours (5.159E+005 days) Half-Life from Model Lake : 1.351E+008 hours (5.628E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00872 0.903 1000 Water 1.39 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.3 1.3e+004 0 Persistence Time: 4.73e+003 hr
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