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2-{[2-(3-Thienyl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
s1ccc(c1)c2nc(cs2)CN4Cc3ccccc3CC4
InChI=1S/C17H16N2S2/c1-2-4-14-9-19(7-5-13(14)3-1)10-16-12-21-17(18-16)15-6-8-20-11-15/h1-4,6,8,11-12H,5,7,9-10H2
PSHZGUWEIBTQCY-UHFFFAOYSA-N
CSID:6725882, http://www.chemspider.com/Chemical-Structure.6725882.html (accessed 22:47, Jul 6, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.14 (Adapted Stein & Brown method) Melting Pt (deg C): 190.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.07E-009 (Modified Grain method) Subcooled liquid VP: 4.35E-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): 49.91 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8888 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.647E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -9.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4482 Biowin2 (Non-Linear Model) : 0.0442 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1790 (months ) Biowin4 (Primary Survey Model) : 3.0404 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3838 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2587 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): 5.8E-005 Pa (4.35E-007 mm Hg) Log Koa (Koawin est ): 13.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0517 Octanol/air (Koa) model: 13.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.651 Mackay model : 0.805 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.1492 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.068 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.728 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.905E+005 Log Koc: 5.771 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 = 2.299 (BCF = 199) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 3.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.008E+008 hours (1.254E+007 days) Half-Life from Model Lake : 3.282E+009 hours (1.367E+008 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 5.79e-005 2.14 1000 Water 8.63 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.98 1.3e+004 0 Persistence Time: 2.9e+003 hr
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