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Ethyl 5'-({[(adamantan-1-ylcarbonyl)oxy]acetyl}amino)-2,3'-bithiophene-4'-carboxylate
CCOC(=O)c1c(csc1NC(=O)COC(=O)C23CC4CC(C2)CC(C4)C3)c5cccs5
InChI=1S/C24H27NO5S2/c1-2-29-22(27)20-17(18-4-3-5-31-18)13-32-21(20)25-19(26)12-30-23(28)24-9-14-6-15(10-24)8-16(7-14)11-24/h3-5,13-16H,2,6-12H2,1H3,(H,25,26)
YRDUJONYAYQVBE-UHFFFAOYSA-N
CSID:2620428, http://www.chemspider.com/Chemical-Structure.2620428.html (accessed 13:28, Jul 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.14 (Adapted Stein & Brown method) Melting Pt (deg C): 264.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.94E-014 (Modified Grain method) Subcooled liquid VP: 3.77E-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): 0.008966 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.214E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -12.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8967 Biowin2 (Non-Linear Model) : 0.9956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1667 (months ) Biowin4 (Primary Survey Model) : 3.6743 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4727 Biowin6 (MITI Non-Linear Model): 0.0704 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7334 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): 5.03E-009 Pa (3.77E-011 mm Hg) Log Koa (Koawin est ): 17.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 597 Octanol/air (Koa) model: 2.37E+005 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 = 41.4466 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.097 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.397E+004 Log Koc: 4.643 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.589E-002 L/mol-sec Kb Half-Life at pH 8: 121.750 days Kb Half-Life at pH 7: 3.333 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.872 (BCF = 7450) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 2.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.765E+010 hours (2.402E+009 days) Half-Life from Model Lake : 6.29E+011 hours (2.621E+010 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.00242 6.19 1000 Water 2.57 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 46.5 1.3e+004 0 Persistence Time: 5.06e+003 hr
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