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1-Methyl-4-[8-(methylsulfanyl)dibenzo[b,f]thiepin-10-yl]piperazine
CN1CCN(CC1)C2=Cc3ccccc3Sc4c2cc(cc4)SC
InChI=1S/C20H22N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,13-14H,9-12H2,1-2H3
RBQLVESBHQAXFD-UHFFFAOYSA-N
CSID:180359, http://www.chemspider.com/Chemical-Structure.180359.html (accessed 11:40, Apr 25, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.24 (Adapted Stein & Brown method) Melting Pt (deg C): 198.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-009 (Modified Grain method) Subcooled liquid VP: 1.54E-007 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): 0.653 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.622E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -11.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1682 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9061 (months ) Biowin4 (Primary Survey Model) : 2.7602 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3688 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6944 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): 2.05E-005 Pa (1.54E-007 mm Hg) Log Koa (Koawin est ): 16.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.146 Octanol/air (Koa) model: 6.78E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.841 Mackay model : 0.921 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.2785 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.517 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): 0.881 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.322E+006 Log Koc: 6.121 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 = 2.769 (BCF = 587.9) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 2.87E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.841E+010 hours (1.6E+009 days) Half-Life from Model Lake : 4.19E+011 hours (1.746E+010 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 1.09e-006 0.531 1000 Water 7.65 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 7.73 1.3e+004 0 Persistence Time: 3.1e+003 hr
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