Try beta.chemspider
2-Amino-8'-methoxy-4',4',6',7-tetramethyl-2',5-dioxo-5',6'-dihydro-4'H,5H-spiro[pyrano[4,3-b]pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile
Cc1cc2c(c(=O)o1)C3(c4cc(cc5c4N(C3=O)C(CC5C)(C)C)OC)C(=C(O2)N)C#N
InChI=1S/C24H23N3O5/c1-11-9-23(3,4)27-19-14(11)7-13(30-5)8-15(19)24(22(27)29)16(10-25)20(26)32-17-6-12(2)31-21(28)18(17)24/h6-8,11H,9,26H2,1-5H3
ODUCSGYKDKLULQ-UHFFFAOYSA-N
CSID:2889296, http://www.chemspider.com/Chemical-Structure.2889296.html (accessed 13:44, Apr 24, 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) = 0.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.71 (Adapted Stein & Brown method) Melting Pt (deg C): 278.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.34E-015 (Modified Grain method) Subcooled liquid VP: 5.93E-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): 457.1 log Kow used: 0.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6117.8 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 : 1.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.165E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.41 (KowWin est) Log Kaw used: -14.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8577 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7034 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3268 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3645 Biowin6 (MITI Non-Linear Model): 0.0213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9940 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): 7.91E-010 Pa (5.93E-012 mm Hg) Log Koa (Koawin est ): 14.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.79E+003 Octanol/air (Koa) model: 118 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 = 195.3744 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.657 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.273750 E-17 cm3/molecule-sec Half-Life = 0.217 Days (at 7E11 mol/cm3) Half-Life = 5.215 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 : 727.9 Log Koc: 2.862 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: 0.41 (estimated) Volatilization from Water: Henry LC: 1.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.305E+012 hours (3.877E+011 days) Half-Life from Model Lake : 1.015E+014 hours (4.23E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 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 0.000339 1.05 1000 Water 52 4.32e+003 1000 Soil 47.9 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.55e+003 hr
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