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2-Amino-3-(1-naphthyl)-4H-chromen-4-one
O=C\1c4c(O/C(=C/1c3c2ccccc2ccc3)N)cccc4
InChI=1S/C19H13NO2/c20-19-17(18(21)15-9-3-4-11-16(15)22-19)14-10-5-7-12-6-1-2-8-13(12)14/h1-11H,20H2
PKMZOUWEZJFSOT-UHFFFAOYSA-N
CSID:5783057, http://www.chemspider.com/Chemical-Structure.5783057.html (accessed 02:01, Jul 7, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.52 (Adapted Stein & Brown method) Melting Pt (deg C): 194.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-009 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 239.2 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.9832 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.096E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -9.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9033 Biowin2 (Non-Linear Model) : 0.8622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5081 (weeks-months) Biowin4 (Primary Survey Model) : 3.5314 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2940 Biowin6 (MITI Non-Linear Model): 0.0707 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2502 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): 3.59E-005 Pa (2.69E-007 mm Hg) Log Koa (Koawin est ): 12.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0836 Octanol/air (Koa) model: 0.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.751 Mackay model : 0.87 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.0103 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.528 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.121E+004 Log Koc: 4.327 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 = 0.977 (BCF = 9.492) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 1.51E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.572E+007 hours (2.738E+006 days) Half-Life from Model Lake : 7.17E+008 hours (2.987E+007 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.00059 1.41 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.51 8.1e+003 0 Persistence Time: 1.8e+003 hr
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