Try beta.chemspider
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-5,7-dihydrothieno[3,4-d]pyrimidin-4(1H)-one
c1cc(ccc1C(=O)CSc2[nH]c3c(c(=O)n2)CSC3)Cl
InChI=1S/C14H11ClN2O2S2/c15-9-3-1-8(2-4-9)12(18)7-21-14-16-11-6-20-5-10(11)13(19)17-14/h1-4H,5-7H2,(H,16,17,19)
OWWATDHYIFONTL-UHFFFAOYSA-N
CSID:2100050, http://www.chemspider.com/Chemical-Structure.2100050.html (accessed 11:03, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.06 (Adapted Stein & Brown method) Melting Pt (deg C): 245.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-012 (Modified Grain method) Subcooled liquid VP: 4.42E-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): 249.7 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1138 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.214E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -15.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4106 Biowin2 (Non-Linear Model) : 0.0138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2213 (months ) Biowin4 (Primary Survey Model) : 3.1713 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0502 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5538 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): 5.89E-008 Pa (4.42E-010 mm Hg) Log Koa (Koawin est ): 17.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50.9 Octanol/air (Koa) model: 5.68E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.5393 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.216 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 3.267E+004 Log Koc: 4.514 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 = -0.222 (BCF = 0.6) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 5.43E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.985E+014 hours (8.27E+012 days) Half-Life from Model Lake : 2.165E+015 hours (9.022E+013 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 1.5e-007 1.47 1000 Water 29.8 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight