Try beta.chemspider
Methyl (2'-amino-3'-cyano-7'-methyl-2,5'-dioxo-5'H-spiro[indole-3,4'-pyrano[4,3-b]pyran]-1(2H)-yl)acetate
Cc1cc2c(c(=O)o1)C3(c4ccccc4N(C3=O)CC(=O)OC)C(=C(O2)N)C#N
InChI=1S/C20H15N3O6/c1-10-7-14-16(18(25)28-10)20(12(8-21)17(22)29-14)11-5-3-4-6-13(11)23(19(20)26)9-15(24)27-2/h3-7H,9,22H2,1-2H3
JUAOZELYSGPETN-UHFFFAOYSA-N
CSID:2487744, http://www.chemspider.com/Chemical-Structure.2487744.html (accessed 18:32, Apr 25, 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) = -1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.93 (Adapted Stein & Brown method) Melting Pt (deg C): 267.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-014 (Modified Grain method) Subcooled liquid VP: 2.66E-011 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): 2335 log Kow used: -1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.94E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.295E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.66 (KowWin est) Log Kaw used: -14.547 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0483 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2774 (weeks-months) Biowin4 (Primary Survey Model) : 3.7585 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6193 Biowin6 (MITI Non-Linear Model): 0.1379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3907 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): 3.55E-009 Pa (2.66E-011 mm Hg) Log Koa (Koawin est ): 12.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 846 Octanol/air (Koa) model: 1.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.7464 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.869 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 : 35.41 Log Koc: 1.549 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: -1.66 (estimated) Volatilization from Water: Henry LC: 6.94E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.673E+013 hours (6.972E+011 days) Half-Life from Model Lake : 1.825E+014 hours (7.605E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.03e-005 1.3 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 972 hr
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