Thieno[2,3-c][2,6]naphthyridine
c1cncc2c1cnc3c2ccs3
InChI=1S/C10H6N2S/c1-3-11-6-9-7(1)5-12-10-8(9)2-4-13-10/h1-6H
VATAXIZKQYLONB-UHFFFAOYSA-N
CSID:715374, http://www.chemspider.com/Chemical-Structure.715374.html (accessed 11:44, Mar 29, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.83 (Adapted Stein & Brown method) Melting Pt (deg C): 121.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-005 (Modified Grain method) Subcooled liquid VP: 0.000175 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): 62.56 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 989.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.78E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.520E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -8.709 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6589 Biowin2 (Non-Linear Model) : 0.5901 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7876 (weeks ) Biowin4 (Primary Survey Model) : 3.5790 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2074 Biowin6 (MITI Non-Linear Model): 0.1062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2635 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): 0.0233 Pa (0.000175 mm Hg) Log Koa (Koawin est ): 10.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000129 Octanol/air (Koa) model: 0.0162 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00462 Mackay model : 0.0102 Octanol/air (Koa) model: 0.564 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.1000 E-12 cm3/molecule-sec Half-Life = 1.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.846 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0074 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.129E+004 Log Koc: 4.053 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 = 0.927 (BCF = 8.444) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 4.78E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.672E+007 hours (6.965E+005 days) Half-Life from Model Lake : 1.823E+008 hours (7.598E+006 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 0.000909 31.7 1000 Water 21.6 360 1000 Soil 78.3 720 1000 Sediment 0.0867 3.24e+003 0 Persistence Time: 721 hr
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