2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine
n3c1sc6c(c1c(c2ccccc2)cc3c5ccc4OCCOc4c5)CCCC6
InChI=1S/C25H21NO2S/c1-2-6-16(7-3-1)19-15-20(17-10-11-21-22(14-17)28-13-12-27-21)26-25-24(19)18-8-4-5-9-23(18)29-25/h1-3,6-7,10-11,14-15H,4-5,8-9,12-13H2
DIGFAKBKXXKMLI-UHFFFAOYSA-N
CSID:7257867, http://www.chemspider.com/Chemical-Structure.7257867.html (accessed 11:31, Mar 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.41 (Adapted Stein & Brown method) Melting Pt (deg C): 239.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-012 (Modified Grain method) Subcooled liquid VP: 8.85E-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): 0.01832 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2125 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.208E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -8.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1001 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1713 (months ) Biowin4 (Primary Survey Model) : 3.1197 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4381 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9770 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): 1.18E-007 Pa (8.85E-010 mm Hg) Log Koa (Koawin est ): 14.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.4 Octanol/air (Koa) model: 187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 389.2365 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.785 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.281E+005 Log Koc: 5.516 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 = 4.012 (BCF = 1.028e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 4.23E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.767E+007 hours (1.153E+006 days) Half-Life from Model Lake : 3.018E+008 hours (1.258E+007 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 0.00565 0.493 1000 Water 2.65 1.44e+003 1000 Soil 36.2 2.88e+003 1000 Sediment 61.2 1.3e+004 0 Persistence Time: 3.98e+003 hr
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