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4-[{8-[(5-Methyl-2-thienyl)methyl]-8-azabicyclo[3.2.1]oct-3-ylidene}(3-thienyl)methyl]phenol
Oc1ccc(cc1)/C(c2ccsc2)=C4\CC5N(Cc3sc(cc3)C)C(C4)CC5
InChI=1S/C24H25NOS2/c1-16-2-9-23(28-16)14-25-20-5-6-21(25)13-19(12-20)24(18-10-11-27-15-18)17-3-7-22(26)8-4-17/h2-4,7-11,15,20-21,26H,5-6,12-14H2,1H3
SCKQSAYSAIJYPH-UHFFFAOYSA-N
CSID:9410243, http://www.chemspider.com/Chemical-Structure.9410243.html (accessed 02:51, Jul 8, 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) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.14 (Adapted Stein & Brown method) Melting Pt (deg C): 229.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-012 (Modified Grain method) Subcooled liquid VP: 3.82E-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): 0.5425 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.432E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -11.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5187 Biowin2 (Non-Linear Model) : 0.0289 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0252 (months ) Biowin4 (Primary Survey Model) : 2.9428 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3575 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7972 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): 5.09E-008 Pa (3.82E-010 mm Hg) Log Koa (Koawin est ): 17.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 58.9 Octanol/air (Koa) model: 5.06E+004 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 = 234.6101 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.547 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Reaction With Nitrate Radicals May Be Important! 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 : 3.306E+007 Log Koc: 7.519 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 = 4.072 (BCF = 1.18e+004) log Kow used: 6.20 (estimated) Volatilization from Water: Henry LC: 1.88E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.287E+009 hours (2.62E+008 days) Half-Life from Model Lake : 6.859E+010 hours (2.858E+009 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 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 0.000255 0.0252 1000 Water 2.41 1.44e+003 1000 Soil 36.6 2.88e+003 1000 Sediment 61 1.3e+004 0 Persistence Time: 4.19e+003 hr
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