Try beta.chemspider
2-(Methylsulfanyl)-4-(2-naphthyloxy)thieno[2,3-d]pyrimidine
CSc1nc(c2ccsc2n1)Oc3ccc4ccccc4c3
InChI=1S/C17H12N2OS2/c1-21-17-18-15(14-8-9-22-16(14)19-17)20-13-7-6-11-4-2-3-5-12(11)10-13/h2-10H,1H3
YRKFMAIRDBHFPZ-UHFFFAOYSA-N
CSID:2847058, http://www.chemspider.com/Chemical-Structure.2847058.html (accessed 02:07, May 5, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.95 (Adapted Stein & Brown method) Melting Pt (deg C): 206.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.51E-010 (Modified Grain method) Subcooled liquid VP: 6.21E-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): 0.01994 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5205 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.608E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -6.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.164 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7250 Biowin2 (Non-Linear Model) : 0.6571 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4241 (weeks-months) Biowin4 (Primary Survey Model) : 3.4568 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0166 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0757 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): 8.28E-006 Pa (6.21E-008 mm Hg) Log Koa (Koawin est ): 12.164 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.362 Octanol/air (Koa) model: 0.358 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.929 Mackay model : 0.967 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.3970 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.853 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.946E+004 Log Koc: 4.774 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 = 3.389 (BCF = 2452) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 3.42E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.084E+005 hours (1.285E+004 days) Half-Life from Model Lake : 3.364E+006 hours (1.402E+005 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.0389 1.71 1000 Water 8.47 900 1000 Soil 54.3 1.8e+003 1000 Sediment 37.2 8.1e+003 0 Persistence Time: 1.79e+003 hr
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