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N-(2,2-Dimethoxyethyl)-N'-[4-(1,1-dioxido-1,2-thiazinan-2-yl)phenyl]ethanediamide
COC(CNC(=O)C(=O)Nc1ccc(cc1)N2CCCCS2(=O)=O)OC
InChI=1S/C16H23N3O6S/c1-24-14(25-2)11-17-15(20)16(21)18-12-5-7-13(8-6-12)19-9-3-4-10-26(19,22)23/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,20)(H,18,21)
CFZJAKRCFMSUTN-UHFFFAOYSA-N
CSID:5901308, http://www.chemspider.com/Chemical-Structure.5901308.html (accessed 15:17, Apr 26, 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) = 0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.35 (Adapted Stein & Brown method) Melting Pt (deg C): 266.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.56E-014 (Modified Grain method) Subcooled liquid VP: 2.93E-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): 105.9 log Kow used: 0.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2409e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.142E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.28 (KowWin est) Log Kaw used: -14.606 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2896 Biowin2 (Non-Linear Model) : 0.0191 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2216 (months ) Biowin4 (Primary Survey Model) : 3.6830 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0670 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9749 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): 3.91E-009 Pa (2.93E-011 mm Hg) Log Koa (Koawin est ): 14.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 768 Octanol/air (Koa) model: 189 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 = 65.3889 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.963 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 = 0.500 (BCF = 3.162) log Kow used: 0.28 (estimated) Volatilization from Water: Henry LC: 6.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.897E+013 hours (7.903E+011 days) Half-Life from Model Lake : 2.069E+014 hours (8.622E+012 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 3.89e-005 3.93 1000 Water 48.1 1.44e+003 1000 Soil 51.8 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 1.19e+003 hr
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