Try beta.chemspider
N-(2,2-Diethoxyethyl)-N'-[5-(1,1-dioxido-1,2-thiazolidin-2-yl)-2-methylphenyl]ethanediamide
CCOC(CNC(=O)C(=O)Nc1cc(ccc1C)N2CCCS2(=O)=O)OCC
InChI=1S/C18H27N3O6S/c1-4-26-16(27-5-2)12-19-17(22)18(23)20-15-11-14(8-7-13(15)3)21-9-6-10-28(21,24)25/h7-8,11,16H,4-6,9-10,12H2,1-3H3,(H,19,22)(H,20,23)
PPYJUWMRLGVDJH-UHFFFAOYSA-N
CSID:5954810, http://www.chemspider.com/Chemical-Structure.5954810.html (accessed 08:40, May 29, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.49 (Adapted Stein & Brown method) Melting Pt (deg C): 276.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-014 (Modified Grain method) Subcooled liquid VP: 7.66E-012 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): 188.1 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.88E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.702E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -14.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.760 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3309 Biowin2 (Non-Linear Model) : 0.0227 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0848 (months ) Biowin4 (Primary Survey Model) : 3.5740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0381 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0793 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): 1.02E-009 Pa (7.66E-012 mm Hg) Log Koa (Koawin est ): 15.760 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.94E+003 Octanol/air (Koa) model: 1.41E+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 = 244.9035 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 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 : 10 Log Koc: 1.000 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 = 0.317 (BCF = 2.075) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 8.88E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.341E+013 hours (5.586E+011 days) Half-Life from Model Lake : 1.463E+014 hours (6.094E+012 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000196 1.05 1000 Water 38.3 1.44e+003 1000 Soil 61.6 2.88e+003 1000 Sediment 0.0902 1.3e+004 0 Persistence Time: 1.39e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight