Ethyl N-{[{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino]sulfanyl}-N-isopropyl-beta-alaninate
CCOC(=O)CCN(C(C)C)SN(C)C(=O)Oc1cccc2c1OC(C2)(C)C
InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3
FYZBOYWSHKHDMT-UHFFFAOYSA-N
CSID:49560, http://www.chemspider.com/Chemical-Structure.49560.html (accessed 06:14, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.51 (Adapted Stein & Brown method) Melting Pt (deg C): 162.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-008 (Modified Grain method) Subcooled liquid VP: 8.94E-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): 1.751 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 532.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.68E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.074E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -8.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1950 Biowin2 (Non-Linear Model) : 0.0200 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2114 (months ) Biowin4 (Primary Survey Model) : 3.3212 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0420 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4894 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): 0.000119 Pa (8.94E-007 mm Hg) Log Koa (Koawin est ): 12.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0252 Octanol/air (Koa) model: 0.326 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.476 Mackay model : 0.668 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 346.2778 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.240 Min Ozone Reaction: OVERALL Ozone Rate Constant = 26.499998 E-17 cm3/molecule-sec Half-Life = 0.043 Days (at 7E11 mol/cm3) Half-Life = 1.038 Hrs Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2597 Log Koc: 3.414 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.821E-002 L/mol-sec Kb Half-Life at pH 8: 137.810 days Kb Half-Life at pH 7: 3.773 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.165 (BCF = 146.2) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 9.68E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.225E+007 hours (5.106E+005 days) Half-Life from Model Lake : 1.337E+008 hours (5.57E+006 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 0.000911 0.432 1000 Water 9.22 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.38 1.3e+004 0 Persistence Time: 2.72e+003 hr
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