Try beta.chemspider
Ethyl 2-amino-1'-(2-methoxy-2-oxoethyl)-7,7-dimethyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate
CCOC(=O)C1=C(OC2=C(C13c4ccccc4N(C3=O)CC(=O)OC)C(=O)CC(C2)(C)C)N
InChI=1S/C24H26N2O7/c1-5-32-21(29)19-20(25)33-16-11-23(2,3)10-15(27)18(16)24(19)13-8-6-7-9-14(13)26(22(24)30)12-17(28)31-4/h6-9H,5,10-12,25H2,1-4H3
GLDFXNNLPBTTEO-UHFFFAOYSA-N
CSID:3027360, http://www.chemspider.com/Chemical-Structure.3027360.html (accessed 12:56, Jul 3, 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) = 1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.00 (Adapted Stein & Brown method) Melting Pt (deg C): 249.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.75E-013 (Modified Grain method) Subcooled liquid VP: 2.44E-010 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): 154.5 log Kow used: 1.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11782 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.387E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.12 (KowWin est) Log Kaw used: -15.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5351 Biowin2 (Non-Linear Model) : 0.7661 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9901 (months ) Biowin4 (Primary Survey Model) : 3.5598 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6347 Biowin6 (MITI Non-Linear Model): 0.1562 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4165 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): 3.25E-008 Pa (2.44E-010 mm Hg) Log Koa (Koawin est ): 16.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 92.2 Octanol/air (Koa) model: 1.46E+004 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 = 163.4071 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.785 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 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 : 87.16 Log Koc: 1.940 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.098E-001 L/mol-sec Kb Half-Life at pH 8: 13.155 days Kb Half-Life at pH 7: 131.549 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.162 (BCF = 1.452) log Kow used: 1.12 (estimated) Volatilization from Water: Henry LC: 5.43E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.299E+014 hours (9.578E+012 days) Half-Life from Model Lake : 2.508E+015 hours (1.045E+014 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 3.44e-007 1.46 1000 Water 41.6 1.44e+003 1000 Soil 58.3 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.32e+003 hr
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