Try beta.chemspider
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
c1ccc(cc1)c2cc3c(ncnc3s2)Nc4ccc5c(c4)OCCO5
InChI=1S/C20H15N3O2S/c1-2-4-13(5-3-1)18-11-15-19(21-12-22-20(15)26-18)23-14-6-7-16-17(10-14)25-9-8-24-16/h1-7,10-12H,8-9H2,(H,21,22,23)
RKUIZUGKJGVSPP-UHFFFAOYSA-N
CSID:853666, http://www.chemspider.com/Chemical-Structure.853666.html (accessed 23:16, Apr 25, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.73 (Adapted Stein & Brown method) Melting Pt (deg C): 227.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-011 (Modified Grain method) Subcooled liquid VP: 4.04E-009 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): 9.375 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2412.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.359E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -11.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2249 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2702 (weeks-months) Biowin4 (Primary Survey Model) : 3.2033 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4023 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8667 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): 5.39E-007 Pa (4.04E-009 mm Hg) Log Koa (Koawin est ): 14.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.57 Octanol/air (Koa) model: 203 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 434.0807 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.741 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4258 Log Koc: 3.629 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 = 1.780 (BCF = 60.3) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 4.9E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.272E+010 hours (9.465E+008 days) Half-Life from Model Lake : 2.478E+011 hours (1.033E+010 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.000122 0.532 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.458 8.1e+003 0 Persistence Time: 1.8e+003 hr
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