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4-Cyclohexylphenyl {[4-(methylsulfonyl)-2-nitrophenyl]sulfinyl}acetate
CS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)CC(=O)Oc2ccc(cc2)C3CCCCC3
InChI=1S/C21H23NO7S2/c1-31(27,28)18-11-12-20(19(13-18)22(24)25)30(26)14-21(23)29-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-13,15H,2-6,14H2,1H3
GSEMCIQMXPKAFI-UHFFFAOYSA-N
CSID:1082296, http://www.chemspider.com/Chemical-Structure.1082296.html (accessed 03:10, Aug 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) = 5.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.32 (Adapted Stein & Brown method) Melting Pt (deg C): 267.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.27E-014 (Modified Grain method) Subcooled liquid VP: 2.45E-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): 0.007359 log Kow used: 5.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.387E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.64 (KowWin est) Log Kaw used: -15.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4497 Biowin2 (Non-Linear Model) : 0.1894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0662 (months ) Biowin4 (Primary Survey Model) : 3.2281 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3205 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6092 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): 3.27E-009 Pa (2.45E-011 mm Hg) Log Koa (Koawin est ): 20.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 918 Octanol/air (Koa) model: 1.64E+008 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 = 76.7284 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.673 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 : 3.769E+004 Log Koc: 4.576 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.436E+001 L/mol-sec Kb Half-Life at pH 8: 5.603 hours Kb Half-Life at pH 7: 2.334 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.644 (BCF = 4407) log Kow used: 5.64 (estimated) Volatilization from Water: Henry LC: 1.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.895E+013 hours (3.29E+012 days) Half-Life from Model Lake : 8.613E+014 hours (3.589E+013 days) Removal In Wastewater Treatment: Total removal: 89.81 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.05 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 3.24e-006 3.35 1000 Water 3.5 1.44e+003 1000 Soil 57.6 2.88e+003 1000 Sediment 38.9 1.3e+004 0 Persistence Time: 4.56e+003 hr
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