Try beta.chemspider
2-Amino-8'-ethyl-4',4',6'-trimethyl-2',5-dioxo-5,5',6,6'-tetrahydro-4'H-spiro[pyrano[3,2-c]quinoline-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile
CCc1cc2c3c(c1)C4(c5c(c6ccccc6[nH]c5=O)OC(=C4C#N)N)C(=O)N3C(CC2C)(C)C
InChI=1S/C28H26N4O3/c1-5-15-10-17-14(2)12-27(3,4)32-22(17)18(11-15)28(26(32)34)19(13-29)24(30)35-23-16-8-6-7-9-20(16)31-25(33)21(23)28/h6-11,14H,5,12,30H2,1-4H3,(H,31,33)
QTHKBRHLLMRNLQ-UHFFFAOYSA-N
CSID:4055724, http://www.chemspider.com/Chemical-Structure.4055724.html (accessed 12:18, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 723.22 (Adapted Stein & Brown method) Melting Pt (deg C): 316.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-017 (Modified Grain method) Subcooled liquid VP: 3.97E-014 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): 5.819 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.173E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -15.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8007 Biowin2 (Non-Linear Model) : 0.8580 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4192 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1099 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1757 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2621 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): 5.29E-012 Pa (3.97E-014 mm Hg) Log Koa (Koawin est ): 17.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67E+005 Octanol/air (Koa) model: 2.09E+005 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 = 128.8152 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.996 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.108750 E-17 cm3/molecule-sec Half-Life = 0.543 Days (at 7E11 mol/cm3) Half-Life = 13.043 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 : 7.045E+004 Log Koc: 4.848 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 = 1.138 (BCF = 13.74) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 7.04E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.796E+014 hours (7.485E+012 days) Half-Life from Model Lake : 1.96E+015 hours (8.165E+013 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.00122 1.73 1000 Water 14.3 4.32e+003 1000 Soil 85.6 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 4.17e+003 hr
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