Try beta.chemspider
4-(4-Biphenylyl)-1,3-dithiol-2-one
c1ccc(cc1)c2ccc(cc2)c3csc(=O)s3
InChI=1S/C15H10OS2/c16-15-17-10-14(18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H
IVEQYTDPKWWQOO-UHFFFAOYSA-N
CSID:272457, http://www.chemspider.com/Chemical-Structure.272457.html (accessed 08:23, May 13, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.25 (Adapted Stein & Brown method) Melting Pt (deg C): 167.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.16E-008 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 1.68 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0386 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.43E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.516E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -4.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7469 Biowin2 (Non-Linear Model) : 0.7248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6237 (weeks-months) Biowin4 (Primary Survey Model) : 3.4626 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0120 Biowin6 (MITI Non-Linear Model): 0.0152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1219 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): 0.000283 Pa (2.12E-006 mm Hg) Log Koa (Koawin est ): 9.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0106 Octanol/air (Koa) model: 0.000374 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.277 Mackay model : 0.459 Octanol/air (Koa) model: 0.0291 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.4720 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.344 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.368 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.308E+004 Log Koc: 4.117 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 = 2.938 (BCF = 866.2) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 8.43E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1144 hours (47.65 days) Half-Life from Model Lake : 1.261E+004 hours (525.6 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0782 2.23 1000 Water 13.7 900 1000 Soil 69.4 1.8e+003 1000 Sediment 16.9 8.1e+003 0 Persistence Time: 1.29e+003 hr
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