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N-[2-(4-Chlorophenyl)ethyl]-2-thiophenecarboxamide
c1cc(sc1)C(=O)NCCc2ccc(cc2)Cl
InChI=1S/C13H12ClNOS/c14-11-5-3-10(4-6-11)7-8-15-13(16)12-2-1-9-17-12/h1-6,9H,7-8H2,(H,15,16)
QLAYDQALWJYQSU-UHFFFAOYSA-N
CSID:2083710, http://www.chemspider.com/Chemical-Structure.2083710.html (accessed 08:59, Jul 25, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.11 (Adapted Stein & Brown method) Melting Pt (deg C): 178.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.91E-008 (Modified Grain method) Subcooled liquid VP: 1.91E-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): 9.612 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.134 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.786E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -8.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7034 Biowin2 (Non-Linear Model) : 0.6196 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2762 (weeks-months) Biowin4 (Primary Survey Model) : 3.4359 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1056 Biowin6 (MITI Non-Linear Model): 0.0344 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8979 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): 0.000255 Pa (1.91E-006 mm Hg) Log Koa (Koawin est ): 11.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0118 Octanol/air (Koa) model: 0.212 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.298 Mackay model : 0.485 Octanol/air (Koa) model: 0.944 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7175 E-12 cm3/molecule-sec Half-Life = 0.493 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.910 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4876 Log Koc: 3.688 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 = 2.278 (BCF = 189.7) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 2.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.545E+006 hours (1.894E+005 days) Half-Life from Model Lake : 4.958E+007 hours (2.066E+006 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 0.00237 11.8 1000 Water 11.1 900 1000 Soil 86.9 1.8e+003 1000 Sediment 1.94 8.1e+003 0 Persistence Time: 1.87e+003 hr
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