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Ethyl 4-[(adamantan-1-ylsulfinyl)amino]benzoate
CCOC(=O)c1ccc(cc1)NS(=O)C23CC4CC(C2)CC(C4)C3
InChI=1S/C19H25NO3S/c1-2-23-18(21)16-3-5-17(6-4-16)20-24(22)19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15,20H,2,7-12H2,1H3
HEBAKVORTLQUOA-UHFFFAOYSA-N
CSID:2127117, http://www.chemspider.com/Chemical-Structure.2127117.html (accessed 06:56, Jul 9, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.73 (Adapted Stein & Brown method) Melting Pt (deg C): 189.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.35E-009 (Modified Grain method) Subcooled liquid VP: 3.34E-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): 0.8242 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.523E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -9.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5724 Biowin2 (Non-Linear Model) : 0.6061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3594 (weeks-months) Biowin4 (Primary Survey Model) : 3.4219 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3281 Biowin6 (MITI Non-Linear Model): 0.0630 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3633 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): 4.45E-005 Pa (3.34E-007 mm Hg) Log Koa (Koawin est ): 14.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0674 Octanol/air (Koa) model: 56.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.709 Mackay model : 0.843 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.7601 E-12 cm3/molecule-sec Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.693 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6207 Log Koc: 3.793 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.194E-004 L/mol-sec Kb Half-Life at pH 8: 35.456 years Kb Half-Life at pH 7: 354.562 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.809 (BCF = 643.4) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 3.88E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.813E+008 hours (1.172E+007 days) Half-Life from Model Lake : 3.069E+009 hours (1.279E+008 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 0.000115 7.38 1000 Water 9.84 900 1000 Soil 81.7 1.8e+003 1000 Sediment 8.46 8.1e+003 0 Persistence Time: 2.01e+003 hr
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