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5-Chloro-N-[3-(4-morpholinyl)propyl]-2-thiophenecarboxamide
c1cc(sc1C(=O)NCCCN2CCOCC2)Cl
InChI=1S/C12H17ClN2O2S/c13-11-3-2-10(18-11)12(16)14-4-1-5-15-6-8-17-9-7-15/h2-3H,1,4-9H2,(H,14,16)
QPXHVYJVANGMND-UHFFFAOYSA-N
CSID:2001412, http://www.chemspider.com/Chemical-Structure.2001412.html (accessed 05:06, Jul 8, 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.81 (Adapted Stein & Brown method) Melting Pt (deg C): 183.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-008 (Modified Grain method) Subcooled liquid VP: 1.04E-006 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): 791.8 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69449 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.123E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -12.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0852 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0367 (months ) Biowin4 (Primary Survey Model) : 3.1734 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1460 Biowin6 (MITI Non-Linear Model): 0.0262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0591 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): 0.000139 Pa (1.04E-006 mm Hg) Log Koa (Koawin est ): 13.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0216 Octanol/air (Koa) model: 15.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.439 Mackay model : 0.634 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.2375 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 207.5 Log Koc: 2.317 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 = 0.432 (BCF = 2.704) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 1.17E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.504E+010 hours (3.543E+009 days) Half-Life from Model Lake : 9.277E+011 hours (3.865E+010 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 2.22e-007 1.52 1000 Water 35.3 1.44e+003 1000 Soil 64.7 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.48e+003 hr
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