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N~2~-(3-Acetylphenyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-N~2~-(methylsulfonyl)glycinamide
CC(=O)c1cccc(c1)N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)C
InChI=1S/C19H26N2O4S/c1-15(22)17-9-6-10-18(13-17)21(26(2,24)25)14-19(23)20-12-11-16-7-4-3-5-8-16/h6-7,9-10,13H,3-5,8,11-12,14H2,1-2H3,(H,20,23)
LVHJJSZOGWMKCD-UHFFFAOYSA-N
CSID:1667634, http://www.chemspider.com/Chemical-Structure.1667634.html (accessed 17:57, May 16, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.78 (Adapted Stein & Brown method) Melting Pt (deg C): 240.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-012 (Modified Grain method) Subcooled liquid VP: 8.65E-010 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): 10.25 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2019.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.63E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.987E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -10.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7843 Biowin2 (Non-Linear Model) : 0.4682 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2861 (weeks-months) Biowin4 (Primary Survey Model) : 3.4849 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0975 Biowin6 (MITI Non-Linear Model): 0.0199 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1402 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): 1.15E-007 Pa (8.65E-010 mm Hg) Log Koa (Koawin est ): 13.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26 Octanol/air (Koa) model: 7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.2938 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.104 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1456 Log Koc: 3.163 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.812 (BCF = 6.479) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 9.63E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.183E+009 hours (4.928E+007 days) Half-Life from Model Lake : 1.29E+010 hours (5.376E+008 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.00784 0.496 1000 Water 14.9 900 1000 Soil 84.7 1.8e+003 1000 Sediment 0.38 8.1e+003 0 Persistence Time: 1.43e+003 hr
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