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4-({[(4-Methoxyphenyl)sulfonyl]amino}methyl)cyclohexanecarboxylic acid
COc1ccc(cc1)S(=O)(=O)NCC2CCC(CC2)C(=O)O
InChI=1S/C15H21NO5S/c1-21-13-6-8-14(9-7-13)22(19,20)16-10-11-2-4-12(5-3-11)15(17)18/h6-9,11-12,16H,2-5,10H2,1H3,(H,17,18)
YFLHPSZYOOQOHT-UHFFFAOYSA-N
CSID:615316, http://www.chemspider.com/Chemical-Structure.615316.html (accessed 01:16, Jul 4, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.51 (Adapted Stein & Brown method) Melting Pt (deg C): 203.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-009 (Modified Grain method) Subcooled liquid VP: 9.01E-008 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): 76.1 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 260.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.680E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -10.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7963 Biowin2 (Non-Linear Model) : 0.7775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7821 (weeks ) Biowin4 (Primary Survey Model) : 3.8381 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3010 Biowin6 (MITI Non-Linear Model): 0.0546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3644 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): 1.2E-005 Pa (9.01E-008 mm Hg) Log Koa (Koawin est ): 13.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.25 Octanol/air (Koa) model: 4.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.9 Mackay model : 0.952 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.0947 E-12 cm3/molecule-sec Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.569 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 556.3 Log Koc: 2.745 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 = 0.500 (BCF = 3.162) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 9.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.077E+009 hours (4.486E+007 days) Half-Life from Model Lake : 1.174E+010 hours (4.894E+008 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 0.000248 9.14 1000 Water 17.2 360 1000 Soil 82.6 720 1000 Sediment 0.223 3.24e+003 0 Persistence Time: 770 hr
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