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Cyclohexyl [(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
Cc1c(sc2c1c(ncn2)SCC(=O)OC3CCCCC3)C
InChI=1S/C16H20N2O2S2/c1-10-11(2)22-16-14(10)15(17-9-18-16)21-8-13(19)20-12-6-4-3-5-7-12/h9,12H,3-8H2,1-2H3
VDBMJSHOAHDAPD-UHFFFAOYSA-N
CSID:612553, http://www.chemspider.com/Chemical-Structure.612553.html (accessed 17:57, May 17, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.61 (Adapted Stein & Brown method) Melting Pt (deg C): 191.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.79E-009 (Modified Grain method) Subcooled liquid VP: 3.77E-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): 0.4915 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.182 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.25E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.116E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -7.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8709 Biowin2 (Non-Linear Model) : 0.9697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4461 (weeks-months) Biowin4 (Primary Survey Model) : 3.4542 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3065 Biowin6 (MITI Non-Linear Model): 0.0742 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3657 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): 5.03E-005 Pa (3.77E-007 mm Hg) Log Koa (Koawin est ): 12.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0597 Octanol/air (Koa) model: 0.515 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.683 Mackay model : 0.827 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.3303 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.026E+004 Log Koc: 4.011 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.958E-001 L/mol-sec Kb Half-Life at pH 8: 20.267 days Kb Half-Life at pH 7: 202.667 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.071 (BCF = 1177) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 9.25E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.161E+006 hours (4.838E+004 days) Half-Life from Model Lake : 1.267E+007 hours (5.278E+005 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.0148 1.25 1000 Water 9.96 900 1000 Soil 71.7 1.8e+003 1000 Sediment 18.3 8.1e+003 0 Persistence Time: 1.8e+003 hr
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