Dibenzo[b,f]thiepine
c1ccc2c(c1)C=Cc3ccccc3S2
InChI=1S/C14H10S/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10H
KMAWVRYYKYVCNR-UHFFFAOYSA-N
CSID:119851, http://www.chemspider.com/Chemical-Structure.119851.html (accessed 00:04, Apr 19, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.14 (Adapted Stein & Brown method) Melting Pt (deg C): 104.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-005 (Modified Grain method) Subcooled liquid VP: 0.000348 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): 0.1441 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51399 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.120E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -3.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.934 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6474 Biowin2 (Non-Linear Model) : 0.5056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7344 (weeks-months) Biowin4 (Primary Survey Model) : 3.5443 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1646 Biowin6 (MITI Non-Linear Model): 0.0740 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0744 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.8310 BioHC Half-Life (days) : 67.7694 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0464 Pa (0.000348 mm Hg) Log Koa (Koawin est ): 8.934 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.47E-005 Octanol/air (Koa) model: 0.000211 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00233 Mackay model : 0.00515 Octanol/air (Koa) model: 0.0166 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.0369 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.604 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): 0.00374 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.763E+004 Log Koc: 4.576 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 = 3.194 (BCF = 1565) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 3.27E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 261.1 hours (10.88 days) Half-Life from Model Lake : 2970 hours (123.8 days) Removal In Wastewater Treatment: Total removal: 79.53 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.81 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0271 0.814 1000 Water 11.1 900 1000 Soil 59.9 1.8e+003 1000 Sediment 29 8.1e+003 0 Persistence Time: 1.45e+003 hr
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