Try beta.chemspider
3-Allyl-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
Cc1c(sc2c1c(=O)n(c(n2)SCC(=O)C(C)(C)C)CC=C)C
InChI=1S/C17H22N2O2S2/c1-7-8-19-15(21)13-10(2)11(3)23-14(13)18-16(19)22-9-12(20)17(4,5)6/h7H,1,8-9H2,2-6H3
PESKKSNVWNFXMZ-UHFFFAOYSA-N
CSID:1526782, http://www.chemspider.com/Chemical-Structure.1526782.html (accessed 01:37, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.02 (Adapted Stein & Brown method) Melting Pt (deg C): 205.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.61E-010 (Modified Grain method) Subcooled liquid VP: 6.94E-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): 2.662 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.492E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -12.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7231 Biowin2 (Non-Linear Model) : 0.4258 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9861 (months ) Biowin4 (Primary Survey Model) : 3.2348 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1830 Biowin6 (MITI Non-Linear Model): 0.0207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6088 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): 9.25E-006 Pa (6.94E-008 mm Hg) Log Koa (Koawin est ): 16.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.324 Octanol/air (Koa) model: 4.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.6579 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.791 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): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3953 Log Koc: 3.597 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 = 2.333 (BCF = 215.3) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 1.17E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.369E+010 hours (3.904E+009 days) Half-Life from Model Lake : 1.022E+012 hours (4.258E+010 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 1e-006 3.1 1000 Water 8.57 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.22 1.3e+004 0 Persistence Time: 2.91e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight