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9-(Methoxymethyl)-7-methyl-3-(8-quinolinyl)pyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazin-4(3H)-one
Cc1cc(c2c3c(c(=O)n(nn3)c4cccc5c4nccc5)sc2n1)COC
InChI=1S/C20H15N5O2S/c1-11-9-13(10-27-2)15-17-18(28-19(15)22-11)20(26)25(24-23-17)14-7-3-5-12-6-4-8-21-16(12)14/h3-9H,10H2,1-2H3
VKPQFFVQZXKQKQ-UHFFFAOYSA-N
CSID:1063465, http://www.chemspider.com/Chemical-Structure.1063465.html (accessed 04:50, May 1, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.03 (Adapted Stein & Brown method) Melting Pt (deg C): 261.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-013 (Modified Grain method) Subcooled liquid VP: 5.45E-011 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): 0.03025 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8945 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.371E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -17.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2695 Biowin2 (Non-Linear Model) : 0.0046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2551 (weeks-months) Biowin4 (Primary Survey Model) : 3.2076 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4013 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5479 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): 7.27E-009 Pa (5.45E-011 mm Hg) Log Koa (Koawin est ): 21.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 413 Octanol/air (Koa) model: 1.24E+009 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 = 94.1063 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.364 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 : 2.509E+004 Log Koc: 4.399 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 = 2.871 (BCF = 743.1) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 2.11E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.476E+015 hours (2.282E+014 days) Half-Life from Model Lake : 5.974E+016 hours (2.489E+015 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 4.14e-008 2.73 1000 Water 9.6 900 1000 Soil 80.5 1.8e+003 1000 Sediment 9.89 8.1e+003 0 Persistence Time: 2.04e+003 hr
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