Try beta.chemspider
2-[2,4-Dioxo-3-(2-phenylethyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetamide
c1ccc(cc1)CCn2c(=O)c3c4c(sc3n(c2=O)CC(=O)N)CCCC4
InChI=1S/C20H21N3O3S/c21-16(24)12-23-19-17(14-8-4-5-9-15(14)27-19)18(25)22(20(23)26)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H2,21,24)
IQWRCUUKALKJOD-UHFFFAOYSA-N
CSID:1045038, http://www.chemspider.com/Chemical-Structure.1045038.html (accessed 16:05, Jul 7, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.12 (Adapted Stein & Brown method) Melting Pt (deg C): 281.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.8E-015 (Modified Grain method) Subcooled liquid VP: 4.01E-012 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): 3.879 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.544E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -13.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0672 Biowin2 (Non-Linear Model) : 0.9778 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0950 (months ) Biowin4 (Primary Survey Model) : 3.2992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2898 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5442 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): 5.35E-010 Pa (4.01E-012 mm Hg) Log Koa (Koawin est ): 17.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.61E+003 Octanol/air (Koa) model: 4.83E+004 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 = 189.1760 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.678 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4055 Log Koc: 3.608 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 = 2.004 (BCF = 101) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 4.02E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.852E+012 hours (1.188E+011 days) Half-Life from Model Lake : 3.111E+013 hours (1.296E+012 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.000847 1.36 1000 Water 9.29 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.82 1.3e+004 0 Persistence Time: 2.79e+003 hr
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