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N-(4-Acetylphenyl)-5-chloro-2-thiophenecarboxamide
CC(=O)c1ccc(cc1)NC(=O)c2ccc(s2)Cl
InChI=1S/C13H10ClNO2S/c1-8(16)9-2-4-10(5-3-9)15-13(17)11-6-7-12(14)18-11/h2-7H,1H3,(H,15,17)
MMNSJDMGWGWXNG-UHFFFAOYSA-N
CSID:832398, http://www.chemspider.com/Chemical-Structure.832398.html (accessed 12:59, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.77 (Adapted Stein & Brown method) Melting Pt (deg C): 188.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-008 (Modified Grain method) Subcooled liquid VP: 5.27E-007 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): 59.76 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.841 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.96E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.282E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -10.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.286 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6489 Biowin2 (Non-Linear Model) : 0.3228 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2977 (weeks-months) Biowin4 (Primary Survey Model) : 3.4620 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1802 Biowin6 (MITI Non-Linear Model): 0.0352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1781 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): 7.03E-005 Pa (5.27E-007 mm Hg) Log Koa (Koawin est ): 13.286 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0427 Octanol/air (Koa) model: 4.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.607 Mackay model : 0.774 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5321 E-12 cm3/molecule-sec Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.321 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 89.02 Log Koc: 1.949 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 = 0.651 (BCF = 4.475) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 8.96E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.093E+009 hours (4.554E+007 days) Half-Life from Model Lake : 1.192E+010 hours (4.968E+008 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 2.18e-005 14.6 1000 Water 13.5 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.222 8.1e+003 0 Persistence Time: 1.75e+003 hr
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