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2-Amino-4-[3-(benzyloxy)phenyl]-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
c1ccc(cc1)COc2cccc(c2)C3c4c(c5ccccc5oc4=O)OC(=C3C#N)N
InChI=1S/C26H18N2O4/c27-14-20-22(17-9-6-10-18(13-17)30-15-16-7-2-1-3-8-16)23-24(32-25(20)28)19-11-4-5-12-21(19)31-26(23)29/h1-13,22H,15,28H2
WXVFYUZGARDKIL-UHFFFAOYSA-N
CSID:2379221, http://www.chemspider.com/Chemical-Structure.2379221.html (accessed 06:28, Jun 13, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.15 (Adapted Stein & Brown method) Melting Pt (deg C): 272.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-014 (Modified Grain method) Subcooled liquid VP: 1.27E-011 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): 12.42 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.744 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 : 1.29E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.061E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -12.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1488 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2283 (months ) Biowin4 (Primary Survey Model) : 3.4490 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1421 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0051 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): 1.69E-009 Pa (1.27E-011 mm Hg) Log Koa (Koawin est ): 15.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+003 Octanol/air (Koa) model: 1.51E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.4507 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.948 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.64E+004 Log Koc: 4.883 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 = 2.001 (BCF = 100.2) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 1.29E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.328E+010 hours (3.887E+009 days) Half-Life from Model Lake : 1.018E+012 hours (4.24E+010 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.00637 0.975 1000 Water 10.4 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.914 1.3e+004 0 Persistence Time: 2.42e+003 hr
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