Try beta.chemspider
2-(Ethylsulfanyl)-6,6-dimethyl-3-(2-methyl-2-propen-1-yl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CCSc1nc2c(c3c(s2)COC(C3)(C)C)c(=O)n1CC(=C)C
InChI=1S/C17H22N2O2S2/c1-6-22-16-18-14-13(15(20)19(16)8-10(2)3)11-7-17(4,5)21-9-12(11)23-14/h2,6-9H2,1,3-5H3
YCLCPWIVRFYYCX-UHFFFAOYSA-N
CSID:910759, http://www.chemspider.com/Chemical-Structure.910759.html (accessed 01:39, Jul 4, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.43 (Adapted Stein & Brown method) Melting Pt (deg C): 203.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-009 (Modified Grain method) Subcooled liquid VP: 8.07E-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): 0.625 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.384 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.600E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -11.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3142 Biowin2 (Non-Linear Model) : 0.0208 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0748 (months ) Biowin4 (Primary Survey Model) : 3.3158 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1334 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8658 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): 1.08E-005 Pa (8.07E-008 mm Hg) Log Koa (Koawin est ): 15.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.279 Octanol/air (Koa) model: 2.04E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.9922 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.211 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4615 Log Koc: 3.664 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 = 2.900 (BCF = 795.1) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 1.41E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.774E+009 hours (3.239E+008 days) Half-Life from Model Lake : 8.481E+010 hours (3.534E+009 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 9.52e-006 2.19 1000 Water 7.23 1.44e+003 1000 Soil 82 2.88e+003 1000 Sediment 10.8 1.3e+004 0 Persistence Time: 3.2e+003 hr
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