N-(4,5-Dimethyl-2-thienyl)acetamide
Cc1cc(sc1C)NC(=O)C
InChI=1S/C8H11NOS/c1-5-4-8(9-7(3)10)11-6(5)2/h4H,1-3H3,(H,9,10)
CPTWNJFKDSOTAR-UHFFFAOYSA-N
CSID:1798816, http://www.chemspider.com/Chemical-Structure.1798816.html (accessed 15:21, Sep 27, 2023)
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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.46 (Adapted Stein & Brown method) Melting Pt (deg C): 115.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-005 (Modified Grain method) Subcooled liquid VP: 0.000307 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): 1180 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2070.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.08E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.360E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -6.778 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9865 Biowin2 (Non-Linear Model) : 0.9885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6213 (weeks-months) Biowin4 (Primary Survey Model) : 3.6719 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4268 Biowin6 (MITI Non-Linear Model): 0.3273 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6503 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): 0.0409 Pa (0.000307 mm Hg) Log Koa (Koawin est ): 8.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.33E-005 Octanol/air (Koa) model: 0.000151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00264 Mackay model : 0.00583 Octanol/air (Koa) model: 0.0119 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.5846 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.660 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00423 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 55.33 Log Koc: 1.743 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 = 0.851 (BCF = 7.098) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 4.08E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.867E+005 hours (7779 days) Half-Life from Model Lake : 2.037E+006 hours (8.486E+004 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 0.0258 1.32 1000 Water 25.4 900 1000 Soil 74.5 1.8e+003 1000 Sediment 0.0991 8.1e+003 0 Persistence Time: 1.14e+003 hr
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