2-Acetamido-2-(acetoxymethyl)-4-(5-octyl-2-thienyl)butyl acetate
O=C(OCC(NC(=O)C)(CCc1sc(cc1)CCCCCCCC)COC(=O)C)C
InChI=1S/C23H37NO5S/c1-5-6-7-8-9-10-11-21-12-13-22(30-21)14-15-23(24-18(2)25,16-28-19(3)26)17-29-20(4)27/h12-13H,5-11,14-17H2,1-4H3,(H,24,25)
OGIUZHSPBJNQKC-UHFFFAOYSA-N
CSID:8798305, http://www.chemspider.com/Chemical-Structure.8798305.html (accessed 14:43, Apr 19, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.90 (Adapted Stein & Brown method) Melting Pt (deg C): 227.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-011 (Modified Grain method) Subcooled liquid VP: 4E-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): 0.006526 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13845 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.349E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -11.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1306 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3904 (weeks-months) Biowin4 (Primary Survey Model) : 3.8554 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6374 Biowin6 (MITI Non-Linear Model): 0.4865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5589 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): 5.33E-007 Pa (4E-009 mm Hg) Log Koa (Koawin est ): 17.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.63 Octanol/air (Koa) model: 8.85E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.3050 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.49E+004 Log Koc: 4.652 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.993E-002 L/mol-sec Kb Half-Life at pH 8: 100.358 days Kb Half-Life at pH 7: 2.748 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.691 (BCF = 490.3) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 1.52E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.076E+009 hours (3.365E+008 days) Half-Life from Model Lake : 8.81E+010 hours (3.671E+009 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 0.000187 5.1 1000 Water 2.42 900 1000 Soil 44.3 1.8e+003 1000 Sediment 53.3 8.1e+003 0 Persistence Time: 3.7e+003 hr
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