Try beta.chemspider
Thieno[3'',2'':4',5']pyrimido[1',2':1,2]pyrrolo[3,4-b]quinolin-13(11H)-one
c1ccc2c(c1)cc3c(n2)-c4nc5ccsc5c(=O)n4C3
InChI=1S/C16H9N3OS/c20-16-14-12(5-6-21-14)18-15-13-10(8-19(15)16)7-9-3-1-2-4-11(9)17-13/h1-7H,8H2
QBQCIQKGFPMQPA-UHFFFAOYSA-N
CSID:9337217, http://www.chemspider.com/Chemical-Structure.9337217.html (accessed 03:12, Jul 4, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.28 (Adapted Stein & Brown method) Melting Pt (deg C): 205.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.88E-010 (Modified Grain method) Subcooled liquid VP: 6.46E-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): 138 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 502.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.189E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -13.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8190 Biowin2 (Non-Linear Model) : 0.8268 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5012 (weeks-months) Biowin4 (Primary Survey Model) : 3.6329 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0302 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3633 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): 8.61E-006 Pa (6.46E-008 mm Hg) Log Koa (Koawin est ): 16.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.348 Octanol/air (Koa) model: 5.32E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.5382 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.161 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.739E+004 Log Koc: 4.829 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 = 1.103 (BCF = 12.67) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 2.47E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.046E+012 hours (1.686E+011 days) Half-Life from Model Lake : 4.414E+013 hours (1.839E+012 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 4.18e-008 2.26 1000 Water 17.8 900 1000 Soil 82.1 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 1.58e+003 hr
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