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2-Amino-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
c1c(c(cc2c1OCO2)[N+](=O)[O-])C3C(=C(OC4=C3C(=O)CCC4)N)C#N
InChI=1S/C17H13N3O6/c18-6-9-15(16-11(21)2-1-3-12(16)26-17(9)19)8-4-13-14(25-7-24-13)5-10(8)20(22)23/h4-5,15H,1-3,7,19H2
GSJKHNKSVZLEAQ-UHFFFAOYSA-N
CSID:2108884, http://www.chemspider.com/Chemical-Structure.2108884.html (accessed 00:49, Jul 6, 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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.31 (Adapted Stein & Brown method) Melting Pt (deg C): 224.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-011 (Modified Grain method) Subcooled liquid VP: 6.25E-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): 1.688e+004 log Kow used: -0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77907 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.269E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.14 (KowWin est) Log Kaw used: -14.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2324 Biowin2 (Non-Linear Model) : 0.0358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0114 (months ) Biowin4 (Primary Survey Model) : 3.1702 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0291 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6813 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): 8.33E-007 Pa (6.25E-009 mm Hg) Log Koa (Koawin est ): 14.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.6 Octanol/air (Koa) model: 129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.1786 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.909 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.69 Log Koc: 1.294 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 = 0.500 (BCF = 3.162) log Kow used: -0.14 (estimated) Volatilization from Water: Henry LC: 3.36E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.289E+013 hours (1.371E+012 days) Half-Life from Model Lake : 3.588E+014 hours (1.495E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.2e-008 1.22 1000 Water 49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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