2-Amino-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
COc1ccccc1NC(=O)c2c3c(sc2N)CCCC3
InChI=1S/C16H18N2O2S/c1-20-12-8-4-3-7-11(12)18-16(19)14-10-6-2-5-9-13(10)21-15(14)17/h3-4,7-8H,2,5-6,9,17H2,1H3,(H,18,19)
XVJOOLGYUOHHDJ-UHFFFAOYSA-N
CSID:1554504, http://www.chemspider.com/Chemical-Structure.1554504.html (accessed 15:52, Mar 29, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.24 (Adapted Stein & Brown method) Melting Pt (deg C): 214.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-010 (Modified Grain method) Subcooled liquid VP: 2.27E-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): 15.29 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4264 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.751E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -12.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8212 Biowin2 (Non-Linear Model) : 0.9479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1339 (months ) Biowin4 (Primary Survey Model) : 3.4486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0620 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7765 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): 3.03E-006 Pa (2.27E-008 mm Hg) Log Koa (Koawin est ): 15.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.991 Octanol/air (Koa) model: 1.12E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.9533 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2681 Log Koc: 3.428 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 = 1.906 (BCF = 80.62) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 1.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.772E+010 hours (3.238E+009 days) Half-Life from Model Lake : 8.478E+011 hours (3.533E+010 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 3.56e-006 1.25 1000 Water 9.42 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.615 1.3e+004 0 Persistence Time: 2.81e+003 hr
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