Diethyl 5-(dodecanoylamino)-3-methyl-2,4-thiophenedicarboxylate
CCCCCCCCCCCC(=O)Nc1c(c(c(s1)C(=O)OCC)C)C(=O)OCC
InChI=1S/C23H37NO5S/c1-5-8-9-10-11-12-13-14-15-16-18(25)24-21-19(22(26)28-6-2)17(4)20(30-21)23(27)29-7-3/h5-16H2,1-4H3,(H,24,25)
AXYSJLKFYFWVNW-UHFFFAOYSA-N
CSID:2595482, http://www.chemspider.com/Chemical-Structure.2595482.html (accessed 11:00, Mar 28, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.49 (Adapted Stein & Brown method) Melting Pt (deg C): 233.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-011 (Modified Grain method) Subcooled liquid VP: 2.02E-009 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): 0.001715 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014531 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.879E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -9.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2599 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6774 (weeks-months) Biowin4 (Primary Survey Model) : 4.0774 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8541 Biowin6 (MITI Non-Linear Model): 0.7562 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0044 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): 2.69E-007 Pa (2.02E-009 mm Hg) Log Koa (Koawin est ): 16.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.1 Octanol/air (Koa) model: 1.4E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.4440 E-12 cm3/molecule-sec Half-Life = 0.420 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.044 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.269E+004 Log Koc: 4.103 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.551E-002 L/mol-sec Kb Half-Life at pH 8: 106.231 days Kb Half-Life at pH 7: 2.908 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.268 (BCF = 1853) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 4.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.669E+008 hours (1.112E+007 days) Half-Life from Model Lake : 2.911E+009 hours (1.213E+008 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.00958 10.1 1000 Water 1.79 900 1000 Soil 40.2 1.8e+003 1000 Sediment 58 8.1e+003 0 Persistence Time: 3.92e+003 hr
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