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N-{[1-(4-Morpholinyl)cyclohexyl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
c1c2c(sc1C(=O)NCC3(CCCCC3)N4CCOCC4)CCCC2
InChI=1S/C20H30N2O2S/c23-19(18-14-16-6-2-3-7-17(16)25-18)21-15-20(8-4-1-5-9-20)22-10-12-24-13-11-22/h14H,1-13,15H2,(H,21,23)
YWDHVQVDQUPEKS-UHFFFAOYSA-N
CSID:10964855, http://www.chemspider.com/Chemical-Structure.10964855.html (accessed 02:28, May 22, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.44 (Adapted Stein & Brown method) Melting Pt (deg C): 218.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-010 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 17.17 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12230 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.195E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -12.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0486 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8682 (months ) Biowin4 (Primary Survey Model) : 3.0789 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0565 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0058 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): 1.77E-006 Pa (1.33E-008 mm Hg) Log Koa (Koawin est ): 15.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69 Octanol/air (Koa) model: 479 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 264.6682 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.097 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4562 Log Koc: 3.659 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 = 1.537 (BCF = 34.46) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.093E+011 hours (4.554E+009 days) Half-Life from Model Lake : 1.192E+012 hours (4.968E+010 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 5.09e-006 0.44 1000 Water 11.2 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.227 1.3e+004 0 Persistence Time: 2.64e+003 hr
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