Try beta.chemspider
9-(3-Chlorophenyl)-10-[ethyl(2-hydroxyethyl)amino]-2,2,5-trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8(9H)-one
CCN(CCO)c1nc2c3c4c(c(nc3sc2c(=O)n1c5cccc(c5)Cl)C)COC(C4)(C)C
InChI=1S/C25H27ClN4O3S/c1-5-29(9-10-31)24-28-20-19-17-12-25(3,4)33-13-18(17)14(2)27-22(19)34-21(20)23(32)30(24)16-8-6-7-15(26)11-16/h6-8,11,31H,5,9-10,12-13H2,1-4H3
WYQITVJEYDEDLY-UHFFFAOYSA-N
CSID:4071169, http://www.chemspider.com/Chemical-Structure.4071169.html (accessed 01:49, May 17, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.51 (Adapted Stein & Brown method) Melting Pt (deg C): 294.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.3E-019 (Modified Grain method) Subcooled liquid VP: 6.23E-016 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): 0.2765 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 388.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.496E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -20.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2745 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6250 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9971 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2970 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6361 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): 8.31E-014 Pa (6.23E-016 mm Hg) Log Koa (Koawin est ): 24.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61E+007 Octanol/air (Koa) model: 1.59E+012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.1769 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 9968 Log Koc: 3.999 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 = 1.733 (BCF = 54.09) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 3.78E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.46E+019 hours (1.442E+018 days) Half-Life from Model Lake : 3.775E+020 hours (1.573E+019 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 1.98e-007 1.34 1000 Water 4.05 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.74 3.89e+004 0 Persistence Time: 8.11e+003 hr
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