- 1 of 1 defined stereocentres
2-{4-[(10S)-3-Fluoro-8-isopropyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl]-1-piperazinyl}ethanol
CC(C)c1ccc2c(c1)[C@H](Cc3ccc(cc3S2)F)N4CCN(CC4)CCO
InChI=1S/C23H29FN2OS/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)28-22/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3/t21-/m0/s1
XDBMBHVYXPBOPL-NRFANRHFSA-N
CSID:896191, http://www.chemspider.com/Chemical-Structure.896191.html (accessed 21:35, Dec 3, 2023)
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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.69 (Adapted Stein & Brown method) Melting Pt (deg C): 213.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-012 (Modified Grain method) Subcooled liquid VP: 1.66E-010 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): 0.2455 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.521E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -13.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3956 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4077 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6997 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3180 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5107 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): 2.21E-008 Pa (1.66E-010 mm Hg) Log Koa (Koawin est ): 18.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: 1.05E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.5838 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.508 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.644E+005 Log Koc: 5.562 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 = 2.248 (BCF = 177) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 2.67E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.389E+012 hours (1.829E+011 days) Half-Life from Model Lake : 4.788E+013 hours (1.995E+012 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 3.11e-006 1.02 1000 Water 3.38 4.32e+003 1000 Soil 88.9 8.64e+003 1000 Sediment 7.73 3.89e+004 0 Persistence Time: 8.81e+003 hr
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