Try beta.chemspider
4-[(2-Methyl-8-quinolinyl)oxy]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
Cc1ccc2cccc(c2n1)Oc3c4c5c(sc4ncn3)CCCC5
InChI=1S/C20H17N3OS/c1-12-9-10-13-5-4-7-15(18(13)23-12)24-19-17-14-6-2-3-8-16(14)25-20(17)22-11-21-19/h4-5,7,9-11H,2-3,6,8H2,1H3
UZHIVNJSHWVOBC-UHFFFAOYSA-N
CSID:613644, http://www.chemspider.com/Chemical-Structure.613644.html (accessed 01:44, Jul 6, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.94 (Adapted Stein & Brown method) Melting Pt (deg C): 217.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-010 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 0.007396 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.912E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -9.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8781 Biowin2 (Non-Linear Model) : 0.8864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1487 (months ) Biowin4 (Primary Survey Model) : 3.2180 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1074 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4139 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): 1.93E-006 Pa (1.45E-008 mm Hg) Log Koa (Koawin est ): 15.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55 Octanol/air (Koa) model: 652 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.4961 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.703 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.561E+005 Log Koc: 5.552 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 = 3.654 (BCF = 4504) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 4.12E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.649E+008 hours (1.104E+007 days) Half-Life from Model Lake : 2.89E+009 hours (1.204E+008 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.00103 1.41 1000 Water 3.52 1.44e+003 1000 Soil 56.7 2.88e+003 1000 Sediment 39.8 1.3e+004 0 Persistence Time: 4.49e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight