Try beta.chemspider
7,7,8a-Trimethyl-3-[2-(methylsulfanyl)ethyl]-5-thioxotetrahydro-5H-[1,3]oxazolo[3,2-c]pyrimidin-2(3H)-one
CC1(CC2(N(C(C(=O)O2)CCSC)C(=S)N1)C)C
InChI=1S/C12H20N2O2S2/c1-11(2)7-12(3)14(10(17)13-11)8(5-6-18-4)9(15)16-12/h8H,5-7H2,1-4H3,(H,13,17)
LZLDNROIGJCFHP-UHFFFAOYSA-N
CSID:3030331, http://www.chemspider.com/Chemical-Structure.3030331.html (accessed 11:36, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.38 (Adapted Stein & Brown method) Melting Pt (deg C): 190.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.93E-009 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 1461 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.844 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.060E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -6.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6267 Biowin2 (Non-Linear Model) : 0.9036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2235 (months ) Biowin4 (Primary Survey Model) : 3.5591 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5923 Biowin6 (MITI Non-Linear Model): 0.3482 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5753 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): 5.72E-005 Pa (4.29E-007 mm Hg) Log Koa (Koawin est ): 8.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0524 Octanol/air (Koa) model: 9.73E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.655 Mackay model : 0.808 Octanol/air (Koa) model: 0.00772 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.4524 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.451 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 177.6 Log Koc: 2.249 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 = 1.103 (BCF = 12.68) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 1.35E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.366E+004 hours (3069 days) Half-Life from Model Lake : 8.037E+005 hours (3.349E+004 days) Removal In Wastewater Treatment: Total removal: 2.72 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 0.0715 2.9 1000 Water 21.1 1.44e+003 1000 Soil 78.7 2.88e+003 1000 Sediment 0.136 1.3e+004 0 Persistence Time: 1.47e+003 hr
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