Try beta.chemspider
2-{[7-(2-Methyl-2-propanyl)-3-(2-methyl-2-propen-1-yl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CC(=C)Cn1c(=O)c2c3c(sc2nc1SCC(=O)N)CC(CC3)C(C)(C)C
InChI=1S/C20H27N3O2S2/c1-11(2)9-23-18(25)16-13-7-6-12(20(3,4)5)8-14(13)27-17(16)22-19(23)26-10-15(21)24/h12H,1,6-10H2,2-5H3,(H2,21,24)
QKJTXMHRFVCUGM-UHFFFAOYSA-N
CSID:3026911, http://www.chemspider.com/Chemical-Structure.3026911.html (accessed 18:24, Apr 29, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.96 (Adapted Stein & Brown method) Melting Pt (deg C): 255.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-013 (Modified Grain method) Subcooled liquid VP: 1.27E-010 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): 0.9382 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.037 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.55E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.235E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -10.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7908 Biowin2 (Non-Linear Model) : 0.7128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9824 (months ) Biowin4 (Primary Survey Model) : 3.5200 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0109 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3678 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): 1.69E-008 Pa (1.27E-010 mm Hg) Log Koa (Koawin est ): 14.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 177 Octanol/air (Koa) model: 73.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.1869 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.768750 E-17 cm3/molecule-sec Half-Life = 0.131 Days (at 7E11 mol/cm3) Half-Life = 3.137 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.825E+005 Log Koc: 5.261 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 = 2.437 (BCF = 273.5) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 9.55E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.235E+009 hours (5.144E+007 days) Half-Life from Model Lake : 1.347E+010 hours (5.612E+008 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.0166 0.904 1000 Water 11.6 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 4.12 1.3e+004 0 Persistence Time: 1.98e+003 hr
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