2,3-Dimethyl-N-(3-phenylpropyl)-4H-thieno[3,2-c]thiopyran-6-carboxamide
Cc1c(sc2c1CSC(=C2)C(=O)NCCCc3ccccc3)C
InChI=1S/C19H21NOS2/c1-13-14(2)23-17-11-18(22-12-16(13)17)19(21)20-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,20,21)
GGKXNODJQKQPHD-UHFFFAOYSA-N
CSID:20366181, http://www.chemspider.com/Chemical-Structure.20366181.html (accessed 14:34, Mar 28, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.95 (Adapted Stein & Brown method) Melting Pt (deg C): 220.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.92E-011 (Modified Grain method) Subcooled liquid VP: 1.08E-008 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): 0.2085 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53916 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.934E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -10.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0863 Biowin2 (Non-Linear Model) : 0.9873 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1833 (months ) Biowin4 (Primary Survey Model) : 3.3569 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0655 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8850 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): 1.44E-006 Pa (1.08E-008 mm Hg) Log Koa (Koawin est ): 15.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08 Octanol/air (Koa) model: 1.6E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.2221 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.392 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.126E+005 Log Koc: 5.616 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 = 3.368 (BCF = 2335) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 7.15E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.518E+009 hours (6.324E+007 days) Half-Life from Model Lake : 1.656E+010 hours (6.899E+008 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.000297 2.3 1000 Water 5 1.44e+003 1000 Soil 67.3 2.88e+003 1000 Sediment 27.7 1.3e+004 0 Persistence Time: 3.89e+003 hr
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