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2-(1-Naphthyl)-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazine
c1ccc2c(c1)cccc2N3Cc4c5ccccc5ccc4OC3
InChI=1S/C22H17NO/c1-3-9-18-17(7-1)12-13-22-20(18)14-23(15-24-22)21-11-5-8-16-6-2-4-10-19(16)21/h1-13H,14-15H2
UAMJNIJIIOQJSA-UHFFFAOYSA-N
CSID:1156692, http://www.chemspider.com/Chemical-Structure.1156692.html (accessed 06:40, Jul 9, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.35 (Adapted Stein & Brown method) Melting Pt (deg C): 196.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-009 (Modified Grain method) Subcooled liquid VP: 1.53E-007 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): 0.006683 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.478E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -5.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5260 Biowin2 (Non-Linear Model) : 0.1998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1981 (months ) Biowin4 (Primary Survey Model) : 3.1876 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0330 Biowin6 (MITI Non-Linear Model): 0.0133 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4287 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): 2.04E-005 Pa (1.53E-007 mm Hg) Log Koa (Koawin est ): 11.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.147 Octanol/air (Koa) model: 0.212 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.842 Mackay model : 0.922 Octanol/air (Koa) model: 0.944 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.6720 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.430 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.145E+006 Log Koc: 6.059 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 = 3.887 (BCF = 7710) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 2.58E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.005E+004 hours (1669 days) Half-Life from Model Lake : 4.37E+005 hours (1.821E+004 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.0118 0.981 1000 Water 3.13 1.44e+003 1000 Soil 38.5 2.88e+003 1000 Sediment 58.3 1.3e+004 0 Persistence Time: 3.76e+003 hr
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