Isopropyl 5'-acetyl-2'-amino-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
CC1=C(C2(c3ccccc3NC2=O)C(=C(O1)N)C(=O)OC(C)C)C(=O)C
InChI=1S/C19H20N2O5/c1-9(2)25-17(23)15-16(20)26-11(4)14(10(3)22)19(15)12-7-5-6-8-13(12)21-18(19)24/h5-9H,20H2,1-4H3,(H,21,24)
FAIVZCRUPGPMRK-UHFFFAOYSA-N
CSID:2234521, http://www.chemspider.com/Chemical-Structure.2234521.html (accessed 09:00, Mar 29, 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) = 0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.26 (Adapted Stein & Brown method) Melting Pt (deg C): 227.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-011 (Modified Grain method) Subcooled liquid VP: 4.4E-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): 929 log Kow used: 0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30688 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.18E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.504E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (KowWin est) Log Kaw used: -15.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5916 Biowin2 (Non-Linear Model) : 0.5556 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2788 (weeks-months) Biowin4 (Primary Survey Model) : 3.6258 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3262 Biowin6 (MITI Non-Linear Model): 0.0418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2319 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): 5.87E-007 Pa (4.4E-009 mm Hg) Log Koa (Koawin est ): 16.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.11 Octanol/air (Koa) model: 6.95E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.6722 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.794 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.246250 E-17 cm3/molecule-sec Half-Life = 0.353 Days (at 7E11 mol/cm3) Half-Life = 8.473 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.05 Log Koc: 1.580 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.92 (estimated) Volatilization from Water: Henry LC: 7.18E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.539E+014 hours (6.414E+012 days) Half-Life from Model Lake : 1.679E+015 hours (6.997E+013 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 2.85e-008 1.34 1000 Water 41.5 900 1000 Soil 58.4 1.8e+003 1000 Sediment 0.0862 8.1e+003 0 Persistence Time: 1.04e+003 hr
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