Try beta.chemspider
2,2',5,5'-Tetrachloro-4-biphenylthiol
c1cc(c(cc1Cl)c2cc(c(cc2Cl)S)Cl)Cl
InChI=1S/C12H6Cl4S/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5,17H
UKPUHROYBNINGY-UHFFFAOYSA-N
CSID:163033, http://www.chemspider.com/Chemical-Structure.163033.html (accessed 08:51, Apr 28, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.71 (Adapted Stein & Brown method) Melting Pt (deg C): 144.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.78E-007 (Modified Grain method) Subcooled liquid VP: 9.45E-006 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): 0.008831 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042613 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-005 atm-m3/mole Group Method: 1.41E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.791E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -3.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1364 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6567 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7188 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1861 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2502 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): 0.00126 Pa (9.45E-006 mm Hg) Log Koa (Koawin est ): 10.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00238 Octanol/air (Koa) model: 0.00532 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0792 Mackay model : 0.16 Octanol/air (Koa) model: 0.299 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3450 E-12 cm3/molecule-sec Half-Life = 7.953 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 95.431 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.41E+004 Log Koc: 4.870 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 = 4.772 (BCF = 5.92e+004) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 1.41E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 76.59 hours (3.191 days) Half-Life from Model Lake : 986.4 hours (41.1 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.174 191 1000 Water 0.805 4.32e+003 1000 Soil 42.6 8.64e+003 1000 Sediment 56.5 3.89e+004 0 Persistence Time: 1.13e+004 hr
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