Try beta.chemspider
4,5-Diphenyl-1,3-dithiol-2-one
c1ccc(cc1)c2c(sc(=O)s2)c3ccccc3
InChI=1S/C15H10OS2/c16-15-17-13(11-7-3-1-4-8-11)14(18-15)12-9-5-2-6-10-12/h1-10H
QAFJLWXHKNNNGF-UHFFFAOYSA-N
CSID:11123089, http://www.chemspider.com/Chemical-Structure.11123089.html (accessed 14:28, Jun 16, 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): 409.18 (Adapted Stein & Brown method) Melting Pt (deg C): 160.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-007 (Modified Grain method) Subcooled liquid VP: 4.97E-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) = 3.2615 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.256E-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: -4.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8750 Biowin2 (Non-Linear Model) : 0.9409 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6457 (weeks-months) Biowin4 (Primary Survey Model) : 3.4674 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0100 Biowin6 (MITI Non-Linear Model): 0.0167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3181 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): 0.000663 Pa (4.97E-006 mm Hg) Log Koa (Koawin est ): 9.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00453 Octanol/air (Koa) model: 0.00064 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.141 Mackay model : 0.266 Octanol/air (Koa) model: 0.0487 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.6663 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.110 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.335E+004 Log Koc: 4.126 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: 4.92E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1958 hours (81.6 days) Half-Life from Model Lake : 2.15E+004 hours (895.9 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 0.0273 0.732 1000 Water 13.9 900 1000 Soil 69 1.8e+003 1000 Sediment 17.1 8.1e+003 0 Persistence Time: 1.26e+003 hr
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