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3-Amino-N-(2-ethylphenyl)-4-(2-furyl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxamide
CCc1ccccc1NC(=O)c2c(c3c(c4c(nc3s2)CCC4)c5ccco5)N
InChI=1S/C23H21N3O2S/c1-2-13-7-3-4-9-15(13)25-22(27)21-20(24)19-18(17-11-6-12-28-17)14-8-5-10-16(14)26-23(19)29-21/h3-4,6-7,9,11-12H,2,5,8,10,24H2,1H3,(H,25,27)
HYJFSVDAVPVFKV-UHFFFAOYSA-N
CSID:1102317, http://www.chemspider.com/Chemical-Structure.1102317.html (accessed 13:55, May 21, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.54 (Adapted Stein & Brown method) Melting Pt (deg C): 280.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.56E-015 (Modified Grain method) Subcooled liquid VP: 4.99E-012 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): 0.12 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17021 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.345E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -16.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6959 Biowin2 (Non-Linear Model) : 0.4488 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8938 (months ) Biowin4 (Primary Survey Model) : 3.1570 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6088 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2426 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): 6.65E-010 Pa (4.99E-012 mm Hg) Log Koa (Koawin est ): 21.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.51E+003 Octanol/air (Koa) model: 3.37E+008 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 = 288.9616 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.651 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.515E+006 Log Koc: 6.180 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 = 3.254 (BCF = 1794) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 2.4E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.9E+014 hours (2.042E+013 days) Half-Life from Model Lake : 5.346E+015 hours (2.227E+014 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 3.18e-006 0.888 1000 Water 5.63 1.44e+003 1000 Soil 71.6 2.88e+003 1000 Sediment 22.7 1.3e+004 0 Persistence Time: 3.67e+003 hr
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