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2-Amino-5-oxo-4-(2-phenylethyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
c1ccc(cc1)CCC2c3c(c4ccccc4oc3=O)OC(=C2C#N)N
InChI=1S/C21H16N2O3/c22-12-16-14(11-10-13-6-2-1-3-7-13)18-19(26-20(16)23)15-8-4-5-9-17(15)25-21(18)24/h1-9,14H,10-11,23H2
KHPMGBSSLHRHRI-UHFFFAOYSA-N
CSID:2130498, http://www.chemspider.com/Chemical-Structure.2130498.html (accessed 10:34, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.55 (Adapted Stein & Brown method) Melting Pt (deg C): 233.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-011 (Modified Grain method) Subcooled liquid VP: 2.01E-009 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): 183 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 506.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.823E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -9.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0540 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4589 (weeks-months) Biowin4 (Primary Survey Model) : 3.4846 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2179 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2309 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): 2.68E-007 Pa (2.01E-009 mm Hg) Log Koa (Koawin est ): 12.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.2 Octanol/air (Koa) model: 0.632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.7437 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.570 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.706875 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.007 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8892 Log Koc: 3.949 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 = 1.380 (BCF = 23.98) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 4.76E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.283E+008 hours (9.511E+006 days) Half-Life from Model Lake : 2.49E+009 hours (1.038E+008 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 0.0176 1.22 1000 Water 16.4 900 1000 Soil 83.3 1.8e+003 1000 Sediment 0.198 8.1e+003 0 Persistence Time: 1.4e+003 hr
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