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2,4,9-Trimethylbenzo[b][1,8]naphthyridin-5-amine
Cc1cccc2c1nc3c(c2N)c(cc(n3)C)C
InChI=1S/C15H15N3/c1-8-5-4-6-11-13(16)12-9(2)7-10(3)17-15(12)18-14(8)11/h4-7H,1-3H3,(H2,16,17,18)
WRUVTYDQVPMYDZ-UHFFFAOYSA-N
CSID:608618, http://www.chemspider.com/Chemical-Structure.608618.html (accessed 17:27, Apr 26, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.60 (Adapted Stein & Brown method) Melting Pt (deg C): 160.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.84E-007 (Modified Grain method) Subcooled liquid VP: 1.66E-005 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): 29.55 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5818.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.258E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5636 Biowin2 (Non-Linear Model) : 0.2536 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1233 (months ) Biowin4 (Primary Survey Model) : 3.2145 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0025 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1204 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): 0.00221 Pa (1.66E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00136 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0467 Mackay model : 0.0978 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.4080 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.580 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.273E+004 Log Koc: 4.105 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 = 1.884 (BCF = 76.53) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 7.26E-009 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.245E+005 hours (5189 days) Half-Life from Model Lake : 1.359E+006 hours (5.661E+004 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.018 1.16 1000 Water 12.3 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 0.742 1.3e+004 0 Persistence Time: 2e+003 hr
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