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2-(2,5-Dimethylphenyl)-2-oxoethyl 2-chloro-5-(1-piperidinylsulfonyl)benzoate
Cc1ccc(c(c1)C(=O)COC(=O)c2cc(ccc2Cl)S(=O)(=O)N3CCCCC3)C
InChI=1S/C22H24ClNO5S/c1-15-6-7-16(2)18(12-15)21(25)14-29-22(26)19-13-17(8-9-20(19)23)30(27,28)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11,14H2,1-2H3
ZOBIFPLRCWQPBM-UHFFFAOYSA-N
CSID:1961004, http://www.chemspider.com/Chemical-Structure.1961004.html (accessed 01:52, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.50 (Adapted Stein & Brown method) Melting Pt (deg C): 239.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-012 (Modified Grain method) Subcooled liquid VP: 8.8E-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): 0.03844 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.61783 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.438E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -9.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6413 Biowin2 (Non-Linear Model) : 0.3508 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9663 (months ) Biowin4 (Primary Survey Model) : 3.1029 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1215 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6764 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): 1.17E-007 Pa (8.8E-010 mm Hg) Log Koa (Koawin est ): 14.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.6 Octanol/air (Koa) model: 122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.7831 E-12 cm3/molecule-sec Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.915 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.93E+004 Log Koc: 4.467 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.350E+000 L/mol-sec Kb Half-Life at pH 8: 1.091 days Kb Half-Life at pH 7: 10.914 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.597 (BCF = 395.7) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 1.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.08E+008 hours (4.5E+006 days) Half-Life from Model Lake : 1.178E+009 hours (4.909E+007 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 0.0362 7.83 1000 Water 5.09 1.44e+003 1000 Soil 61 2.88e+003 1000 Sediment 33.8 1.3e+004 0 Persistence Time: 3.54e+003 hr
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