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Ethyl 2-[(2,2-dimethylpropanoyl)amino]-4-(4-fluorophenyl)-3-thiophenecarboxylate
CCOC(=O)c1c(csc1NC(=O)C(C)(C)C)c2ccc(cc2)F
InChI=1S/C18H20FNO3S/c1-5-23-16(21)14-13(11-6-8-12(19)9-7-11)10-24-15(14)20-17(22)18(2,3)4/h6-10H,5H2,1-4H3,(H,20,22)
YDTUHKRPGJLLSF-UHFFFAOYSA-N
CSID:784323, http://www.chemspider.com/Chemical-Structure.784323.html (accessed 20:53, May 3, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.42 (Adapted Stein & Brown method) Melting Pt (deg C): 208.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.1E-010 (Modified Grain method) Subcooled liquid VP: 4.52E-008 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): 0.7769 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.018E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -9.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0284 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8939 (months ) Biowin4 (Primary Survey Model) : 3.6380 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3201 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6636 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): 6.03E-006 Pa (4.52E-008 mm Hg) Log Koa (Koawin est ): 14.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.498 Octanol/air (Koa) model: 37.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0605 E-12 cm3/molecule-sec Half-Life = 1.515 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.179 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5016 Log Koc: 3.700 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.821 (BCF = 662.3) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 6.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.821E+008 hours (7.588E+006 days) Half-Life from Model Lake : 1.987E+009 hours (8.277E+007 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.00073 36.4 1000 Water 7.52 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 8.73 1.3e+004 0 Persistence Time: 3.13e+003 hr
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