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9-(1,4-Pentadiyn-3-ylidene)-9H-thioxanthene
C#C/C(C#C)=C1/c3c(Sc2c1cccc2)cccc3
InChI=1S/C18H10S/c1-3-13(4-2)18-14-9-5-7-11-16(14)19-17-12-8-6-10-15(17)18/h1-2,5-12H
VSQJEJAXYLKNPZ-UHFFFAOYSA-N
CSID:9497828, http://www.chemspider.com/Chemical-Structure.9497828.html (accessed 22:02, Jun 3, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.06 (Adapted Stein & Brown method) Melting Pt (deg C): 146.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-006 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 0.1341 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17535 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.194E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -4.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6246 Biowin2 (Non-Linear Model) : 0.3408 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6283 (weeks-months) Biowin4 (Primary Survey Model) : 3.4750 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0093 Biowin6 (MITI Non-Linear Model): 0.0185 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0726 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2626 BioHC Half-Life (days) : 18.3073 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00285 Pa (2.14E-005 mm Hg) Log Koa (Koawin est ): 9.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00105 Octanol/air (Koa) model: 0.00115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0366 Mackay model : 0.0776 Octanol/air (Koa) model: 0.0845 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.4369 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.580 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.205999 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): 0.0571 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.92E+005 Log Koc: 5.593 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 = 2.988 (BCF = 971.9) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 3.21E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2933 hours (122.2 days) Half-Life from Model Lake : 3.213E+004 hours (1339 days) Removal In Wastewater Treatment: Total removal: 69.96 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.0206 0.562 1000 Water 13.4 900 1000 Soil 67.2 1.8e+003 1000 Sediment 19.3 8.1e+003 0 Persistence Time: 1.29e+003 hr
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