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2-Chloro-N-[2-(2-thienyl)ethyl]acetamide
c1cc(sc1)CCNC(=O)CCl
InChI=1S/C8H10ClNOS/c9-6-8(11)10-4-3-7-2-1-5-12-7/h1-2,5H,3-4,6H2,(H,10,11)
BPGNKQFHHAQFBR-UHFFFAOYSA-N
CSID:4143686, http://www.chemspider.com/Chemical-Structure.4143686.html (accessed 07:21, Jun 17, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.95 (Adapted Stein & Brown method) Melting Pt (deg C): 131.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-006 (Modified Grain method) Subcooled liquid VP: 5.51E-005 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): 992.6 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1722.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.274E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -7.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8040 Biowin2 (Non-Linear Model) : 0.8223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4468 (weeks-months) Biowin4 (Primary Survey Model) : 3.5902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3017 Biowin6 (MITI Non-Linear Model): 0.1178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1025 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): 0.00735 Pa (5.51E-005 mm Hg) Log Koa (Koawin est ): 9.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000408 Octanol/air (Koa) model: 0.000946 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0145 Mackay model : 0.0316 Octanol/air (Koa) model: 0.0704 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.3058 E-12 cm3/molecule-sec Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0231 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 610.6 Log Koc: 2.786 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 = 0.765 (BCF = 5.827) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 5.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.658E+006 hours (6.908E+004 days) Half-Life from Model Lake : 1.809E+007 hours (7.536E+005 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 0.00504 7.27 1000 Water 25 900 1000 Soil 74.9 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.36e+003 hr
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