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2-Chlorobenzyl 3-[(4-chlorophenyl)sulfonyl]propanoate
c1ccc(c(c1)COC(=O)CCS(=O)(=O)c2ccc(cc2)Cl)Cl
InChI=1S/C16H14Cl2O4S/c17-13-5-7-14(8-6-13)23(20,21)10-9-16(19)22-11-12-3-1-2-4-15(12)18/h1-8H,9-11H2
QXNQMBLLEOZEFJ-UHFFFAOYSA-N
CSID:13053298, http://www.chemspider.com/Chemical-Structure.13053298.html (accessed 19:04, Jul 6, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.83 (Adapted Stein & Brown method) Melting Pt (deg C): 190.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-009 (Modified Grain method) Subcooled liquid VP: 2.36E-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): 3.835 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4782 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.532E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -8.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3792 Biowin2 (Non-Linear Model) : 0.0960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1013 (months ) Biowin4 (Primary Survey Model) : 3.2075 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0667 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5154 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): 3.15E-005 Pa (2.36E-007 mm Hg) Log Koa (Koawin est ): 11.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0953 Octanol/air (Koa) model: 0.133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.775 Mackay model : 0.884 Octanol/air (Koa) model: 0.914 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.7757 E-12 cm3/molecule-sec Half-Life = 0.837 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.047 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.277E+004 Log Koc: 4.106 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.416E-001 L/mol-sec Kb Half-Life at pH 8: 23.485 days Kb Half-Life at pH 7: 234.845 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.065 (BCF = 116.2) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.75E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.464E+006 hours (2.693E+005 days) Half-Life from Model Lake : 7.051E+007 hours (2.938E+006 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.00476 20.1 1000 Water 9.1 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.983 1.3e+004 0 Persistence Time: 2.83e+003 hr
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