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2-(Benzylsulfanyl)-4-phenoxybenzonitrile
c1ccc(cc1)CSc2cc(ccc2C#N)Oc3ccccc3
InChI=1S/C20H15NOS/c21-14-17-11-12-19(22-18-9-5-2-6-10-18)13-20(17)23-15-16-7-3-1-4-8-16/h1-13H,15H2
SBJKWJJZIQFFQA-UHFFFAOYSA-N
CSID:488103, http://www.chemspider.com/Chemical-Structure.488103.html (accessed 13:57, 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.50 (Adapted Stein & Brown method) Melting Pt (deg C): 176.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.01E-009 (Modified Grain method) Subcooled liquid VP: 3.02E-007 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): 0.04776 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0052058 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.004E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -6.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2915 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4013 (weeks-months) Biowin4 (Primary Survey Model) : 3.4115 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0859 Biowin6 (MITI Non-Linear Model): 0.0255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2025 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): 4.03E-005 Pa (3.02E-007 mm Hg) Log Koa (Koawin est ): 12.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0745 Octanol/air (Koa) model: 1.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.729 Mackay model : 0.856 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.4588 E-12 cm3/molecule-sec Half-Life = 0.498 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.981 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.958E+005 Log Koc: 5.292 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 = 3.847 (BCF = 7027) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 2.68E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.892E+005 hours (1.622E+004 days) Half-Life from Model Lake : 4.246E+006 hours (1.769E+005 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 0.0373 12 1000 Water 3.78 900 1000 Soil 48 1.8e+003 1000 Sediment 48.2 8.1e+003 0 Persistence Time: 3.05e+003 hr
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