Try beta.chemspider
Methyl {[6-ethyl-6-methyl-2-(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}acetate
CCC1(Cc2c(sc3c2c(nc(n3)SC)SCC(=O)OC)CO1)C
InChI=1S/C16H20N2O3S3/c1-5-16(2)6-9-10(7-21-16)24-14-12(9)13(17-15(18-14)22-4)23-8-11(19)20-3/h5-8H2,1-4H3
HOHSWWRQSXOUID-UHFFFAOYSA-N
CSID:2237884, http://www.chemspider.com/Chemical-Structure.2237884.html (accessed 22:36, May 9, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.36 (Adapted Stein & Brown method) Melting Pt (deg C): 209.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.14E-010 (Modified Grain method) Subcooled liquid VP: 3.81E-008 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): 0.8886 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.357E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -9.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2620 Biowin2 (Non-Linear Model) : 0.0498 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1940 (months ) Biowin4 (Primary Survey Model) : 3.2902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0299 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0210 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): 5.08E-006 Pa (3.81E-008 mm Hg) Log Koa (Koawin est ): 13.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.591 Octanol/air (Koa) model: 15.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.4155 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1569 Log Koc: 3.196 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.680E+000 L/mol-sec Kb Half-Life at pH 8: 4.774 days Kb Half-Life at pH 7: 47.740 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.576 (BCF = 376.3) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 6.97E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.647E+008 hours (6.863E+006 days) Half-Life from Model Lake : 1.797E+009 hours (7.487E+007 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 0.00102 1.19 1000 Water 8.29 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.54 1.3e+004 0 Persistence Time: 2.92e+003 hr
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