Try beta.chemspider
4-(Phenylsulfanyl)phenol
C1=CC=C(C=C1)SC2=CC=C(C=C2)O
InChI=1S/C12H10OS/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
XAYCNCYFKLSMGR-UHFFFAOYSA-N
CSID:9485163, http://www.chemspider.com/Chemical-Structure.9485163.html (accessed 15:20, May 23, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.55 (Adapted Stein & Brown method) Melting Pt (deg C): 106.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-005 (Modified Grain method) Subcooled liquid VP: 6.92E-005 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): 90.24 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 340 mg/L ( deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.82 mg/L Wat Sol (Exper. database match) = 340.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.274E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -6.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8951 Biowin2 (Non-Linear Model) : 0.9450 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8306 (weeks ) Biowin4 (Primary Survey Model) : 3.6005 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2486 Biowin6 (MITI Non-Linear Model): 0.1488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2761 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): 0.00923 Pa (6.92E-005 mm Hg) Log Koa (Koawin est ): 10.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000325 Octanol/air (Koa) model: 0.0119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0116 Mackay model : 0.0254 Octanol/air (Koa) model: 0.487 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.1789 E-12 cm3/molecule-sec Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.868 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0185 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.829E+004 Log Koc: 4.262 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 = 2.234 (BCF = 171.4) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 3.27E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.546E+005 hours (1.061E+004 days) Half-Life from Model Lake : 2.778E+006 hours (1.158E+005 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.0525 7.74 1000 Water 16.5 360 1000 Soil 82.1 720 1000 Sediment 1.39 3.24e+003 0 Persistence Time: 753 hr
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