Try beta.chemspider
2-[sec-Butyl(1,1-dioxidotetrahydro-3-thiophenyl)amino]-2-oxoethyl (6-hydroxy-1-benzofuran-3-yl)acetate
CCC(C)N(C1CCS(=O)(=O)C1)C(=O)COC(=O)Cc2coc3c2ccc(c3)O
InChI=1S/C20H25NO7S/c1-3-13(2)21(15-6-7-29(25,26)12-15)19(23)11-28-20(24)8-14-10-27-18-9-16(22)4-5-17(14)18/h4-5,9-10,13,15,22H,3,6-8,11-12H2,1-2H3
NMCDVYLAZUGKGF-UHFFFAOYSA-N
CSID:10899957, http://www.chemspider.com/Chemical-Structure.10899957.html (accessed 08:57, Jun 5, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.47 (Adapted Stein & Brown method) Melting Pt (deg C): 245.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-013 (Modified Grain method) Subcooled liquid VP: 3.69E-011 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): 367 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7122.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.247E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -17.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1007 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3309 (weeks-months) Biowin4 (Primary Survey Model) : 3.6423 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0846 Biowin6 (MITI Non-Linear Model): 0.0156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5763 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): 4.92E-009 Pa (3.69E-011 mm Hg) Log Koa (Koawin est ): 18.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 610 Octanol/air (Koa) model: 2.03E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.2402 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.496E+004 Log Koc: 4.544 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.980E-001 L/mol-sec Kb Half-Life at pH 8: 16.110 days Kb Half-Life at pH 7: 161.095 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.522 (BCF = 3.326) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 1.15E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.048E+016 hours (4.365E+014 days) Half-Life from Model Lake : 1.143E+017 hours (4.762E+015 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 5.08e-008 1.19 1000 Water 31.1 900 1000 Soil 68.8 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.23e+003 hr
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