Try beta.chemspider
4-Methoxy-4'-(methylsulfanyl)biphenyl
COc1ccc(cc1)c2ccc(cc2)SC
InChI=1S/C14H14OS/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12/h3-10H,1-2H3
SQDSGTZGUFKSOD-UHFFFAOYSA-N
CSID:2040343, http://www.chemspider.com/Chemical-Structure.2040343.html (accessed 11:29, May 11, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.25 (Adapted Stein & Brown method) Melting Pt (deg C): 100.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-005 (Modified Grain method) Subcooled liquid VP: 0.000111 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): 4.908 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.78766 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.13E-007 atm-m3/mole Group Method: 1.65E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.247E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -4.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7698 Biowin2 (Non-Linear Model) : 0.8794 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6321 (weeks-months) Biowin4 (Primary Survey Model) : 3.5926 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2887 Biowin6 (MITI Non-Linear Model): 0.1417 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0915 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): 0.0148 Pa (0.000111 mm Hg) Log Koa (Koawin est ): 8.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000203 Octanol/air (Koa) model: 0.000232 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00727 Mackay model : 0.016 Octanol/air (Koa) model: 0.0182 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.2333 E-12 cm3/molecule-sec Half-Life = 0.408 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.893 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.392E+004 Log Koc: 4.144 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 = 2.718 (BCF = 522.2) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 1.65E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 55.4 hours (2.308 days) Half-Life from Model Lake : 731.6 hours (30.48 days) Removal In Wastewater Treatment: Total removal: 53.11 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.21 percent Total to Air: 0.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.383 9.78 1000 Water 14.7 900 1000 Soil 75.4 1.8e+003 1000 Sediment 9.59 8.1e+003 0 Persistence Time: 1.15e+003 hr
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