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2-[(Adamantan-1-ylcarbamoyl)amino]-2-oxoethyl 2-fluoro-5-(methylsulfamoyl)benzoate
CNS(=O)(=O)c1ccc(c(c1)C(=O)OCC(=O)NC(=O)NC23CC4CC(C2)CC(C4)C3)F
InChI=1S/C21H26FN3O6S/c1-23-32(29,30)15-2-3-17(22)16(7-15)19(27)31-11-18(26)24-20(28)25-21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,12-14,23H,4-6,8-11H2,1H3,(H2,24,25,26,28)
MAXQNXQMFXONGI-UHFFFAOYSA-N
CSID:11820748, http://www.chemspider.com/Chemical-Structure.11820748.html (accessed 01:41, Jul 6, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.92 (Adapted Stein & Brown method) Melting Pt (deg C): 295.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.27E-016 (Modified Grain method) Subcooled liquid VP: 6.49E-013 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): 0.1319 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57919 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.924E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -14.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2948 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6872 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2622 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0198 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2679 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): 8.65E-011 Pa (6.49E-013 mm Hg) Log Koa (Koawin est ): 18.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.47E+004 Octanol/air (Koa) model: 1.44E+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 = 23.8629 E-12 cm3/molecule-sec Half-Life = 0.448 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.379 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 : 5721 Log Koc: 3.757 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.093E+000 L/mol-sec Kb Half-Life at pH 8: 7.340 days Kb Half-Life at pH 7: 73.398 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.854 (BCF = 715) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 1.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.276E+012 hours (3.031E+011 days) Half-Life from Model Lake : 7.937E+013 hours (3.307E+012 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.000807 10.8 1000 Water 3.46 4.32e+003 1000 Soil 89.5 8.64e+003 1000 Sediment 7.02 3.89e+004 0 Persistence Time: 8.68e+003 hr
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