Try beta.chemspider
- 2 of 2 defined stereocentres
2-(Dimethylamino)-2-oxoethyl N-[(3,4-dichlorophenyl)sulfonyl]-L-allothreoninate
Clc1ccc(cc1Cl)S(=O)(=O)N[C@H](C(=O)OCC(=O)N(C)C)[C@@H](O)C
InChI=1S/C14H18Cl2N2O6S/c1-8(19)13(14(21)24-7-12(20)18(2)3)17-25(22,23)9-4-5-10(15)11(16)6-9/h4-6,8,13,17,19H,7H2,1-3H3/t8-,13-/m0/s1
IPIQIJYCIYLPNI-SDBXPKJASA-N
CSID:5880800, http://www.chemspider.com/Chemical-Structure.5880800.html (accessed 22:07, Jun 15, 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) = 0.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.22 (Adapted Stein & Brown method) Melting Pt (deg C): 225.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-013 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 80.69 log Kow used: 0.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83160 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.206E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.22 (KowWin est) Log Kaw used: -15.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.701 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7290 Biowin2 (Non-Linear Model) : 0.7306 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1187 (months ) Biowin4 (Primary Survey Model) : 3.4846 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1005 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0624 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): 3.39E-009 Pa (2.54E-011 mm Hg) Log Koa (Koawin est ): 15.701 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 886 Octanol/air (Koa) model: 1.23E+003 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 = 32.8600 E-12 cm3/molecule-sec Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.906 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 : 63.2 Log Koc: 1.801 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.074E-001 L/mol-sec Kb Half-Life at pH 8: 74.659 days Kb Half-Life at pH 7: 2.044 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.22 (estimated) Volatilization from Water: Henry LC: 8.08E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.473E+014 hours (6.138E+012 days) Half-Life from Model Lake : 1.607E+015 hours (6.696E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.81e-006 7.81 1000 Water 48.3 1.44e+003 1000 Soil 51.6 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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