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N-{3-[(2-Chlorophenyl)(4-morpholinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}acetamide
CC(=O)Nc1c(c2c(s1)CCCC2)C(c3ccccc3Cl)N4CCOCC4
InChI=1S/C21H25ClN2O2S/c1-14(25)23-21-19(16-7-3-5-9-18(16)27-21)20(24-10-12-26-13-11-24)15-6-2-4-8-17(15)22/h2,4,6,8,20H,3,5,7,9-13H2,1H3,(H,23,25)
GWIXXGVQBHXXAE-UHFFFAOYSA-N
CSID:3778220, http://www.chemspider.com/Chemical-Structure.3778220.html (accessed 13:00, May 4, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.24 (Adapted Stein & Brown method) Melting Pt (deg C): 236.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-012 (Modified Grain method) Subcooled liquid VP: 1.44E-009 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): 3.174 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1390.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.274E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -10.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0299 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7800 (months ) Biowin4 (Primary Survey Model) : 3.0058 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2618 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8545 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): 1.92E-007 Pa (1.44E-009 mm Hg) Log Koa (Koawin est ): 14.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.6 Octanol/air (Koa) model: 28.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 382.9373 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.111 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.054E+004 Log Koc: 4.608 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 = 1.963 (BCF = 91.86) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 6.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.922E+009 hours (8.008E+007 days) Half-Life from Model Lake : 2.097E+010 hours (8.736E+008 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.0015 0.104 1000 Water 11.8 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 0.919 1.3e+004 0 Persistence Time: 2.06e+003 hr
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