Try beta.chemspider
3-(Methylsulfanyl)-4,4'-biphenyldiol
CSc1cc(ccc1O)c2ccc(cc2)O
InChI=1S/C13H12O2S/c1-16-13-8-10(4-7-12(13)15)9-2-5-11(14)6-3-9/h2-8,14-15H,1H3
HZNMBDKRAFPLOY-UHFFFAOYSA-N
CSID:165035, http://www.chemspider.com/Chemical-Structure.165035.html (accessed 17:50, Jul 27, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.26 (Adapted Stein & Brown method) Melting Pt (deg C): 152.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-008 (Modified Grain method) Subcooled liquid VP: 4.61E-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): 141.1 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 277.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-013 atm-m3/mole Group Method: 3.08E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.961E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -11.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8686 Biowin2 (Non-Linear Model) : 0.8216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7986 (weeks ) Biowin4 (Primary Survey Model) : 3.5920 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2074 Biowin6 (MITI Non-Linear Model): 0.0876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2499 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): 6.15E-005 Pa (4.61E-007 mm Hg) Log Koa (Koawin est ): 14.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0488 Octanol/air (Koa) model: 115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.638 Mackay model : 0.796 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.1839 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.194 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.238E+004 Log Koc: 4.719 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 = 1.916 (BCF = 82.41) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 3.08E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.897E+009 hours (1.207E+008 days) Half-Life from Model Lake : 3.161E+010 hours (1.317E+009 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 1.68e-005 6.39 1000 Water 16.2 360 1000 Soil 83.2 720 1000 Sediment 0.589 3.24e+003 0 Persistence Time: 783 hr
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