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S-sec-Butyl O-ethyl (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate
CCC(C)SP(=O)(N1CCSC1=O)OCC
InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3
DUFVKSUJRWYZQP-UHFFFAOYSA-N
CSID:82856, http://www.chemspider.com/Chemical-Structure.82856.html (accessed 00:02, Apr 24, 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) = 2.47 Log Kow (Exper. database match) = 1.68 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.39 (Adapted Stein & Brown method) Melting Pt (deg C): 87.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-006 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 198 @ 0.5 mm Hg deg C VP (exp database): 4.20E-06 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 563.5 log Kow used: 1.68 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 9850 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1089.2 mg/L Wat Sol (Exper. database match) = 9850.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-010 atm-m3/mole Group Method: Incomplete Exper Database: 1.74E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.844E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (exp database) Log Kaw used: -8.148 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6127 Biowin2 (Non-Linear Model) : 0.2660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5730 (weeks-months) Biowin4 (Primary Survey Model) : 3.4389 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0420 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2435 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): 0.00056 Pa (4.2E-006 mm Hg) Log Koa (Koawin est ): 9.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00536 Octanol/air (Koa) model: 0.00165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.162 Mackay model : 0.3 Octanol/air (Koa) model: 0.117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.6438 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.464 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 850.8 Log Koc: 2.930 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 = 0.594 (BCF = 3.923) log Kow used: 1.68 (expkow database) Volatilization from Water: Henry LC: 1.74E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 5.664E+006 hours (2.36E+005 days) Half-Life from Model Lake : 6.179E+007 hours (2.575E+006 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.00193 2.93 1000 Water 29.4 900 1000 Soil 70.5 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.26e+003 hr
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