2-Amino-4-[5-(4-nitrophenyl)-2-furyl]-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
c1ccc2c(c1)c3c(c(=O)o2)C(C(=C(O3)N)C#N)c4ccc(o4)c5ccc(cc5)[N+](=O)[O-]
InChI=1S/C23H13N3O6/c24-11-15-19(18-10-9-16(30-18)12-5-7-13(8-6-12)26(28)29)20-21(32-22(15)25)14-3-1-2-4-17(14)31-23(20)27/h1-10,19H,25H2
ZWPBQOIMHMGXCP-UHFFFAOYSA-N
CSID:3138116, http://www.chemspider.com/Chemical-Structure.3138116.html (accessed 11:47, Apr 19, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.11 (Adapted Stein & Brown method) Melting Pt (deg C): 285.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-015 (Modified Grain method) Subcooled liquid VP: 2.62E-012 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): 24.44 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123.68 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 : 8.17E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.938E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -13.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5814 Biowin2 (Non-Linear Model) : 0.8042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0839 (months ) Biowin4 (Primary Survey Model) : 3.2515 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2243 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3218 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): 3.49E-010 Pa (2.62E-012 mm Hg) Log Koa (Koawin est ): 16.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.59E+003 Octanol/air (Koa) model: 3.44E+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 = 136.6953 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.939 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 Reaction With Nitrate Radicals May Be Important! 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 : 6.302E+004 Log Koc: 4.799 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 = 1.356 (BCF = 22.7) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 8.17E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.481E+012 hours (6.173E+010 days) Half-Life from Model Lake : 1.616E+013 hours (6.734E+011 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 0.00283 0.97 1000 Water 13.4 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 0.161 1.3e+004 0 Persistence Time: 2.34e+003 hr
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