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2'-Amino-1-(3-fluorobenzyl)-6'-(2-methoxyethyl)-7'-methyl-2,5'-dioxo-1,2,5',6'-tetrahydrospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
Cc1cc2c(c(=O)n1CCOC)C3(c4ccccc4N(C3=O)Cc5cccc(c5)F)C(=C(O2)N)C#N
InChI=1S/C27H23FN4O4/c1-16-12-22-23(25(33)31(16)10-11-35-2)27(20(14-29)24(30)36-22)19-8-3-4-9-21(19)32(26(27)34)15-17-6-5-7-18(28)13-17/h3-9,12-13H,10-11,15,30H2,1-2H3
JKTVAAFHOZFZQW-UHFFFAOYSA-N
CSID:11991013, http://www.chemspider.com/Chemical-Structure.11991013.html (accessed 08:22, Jul 20, 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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 698.53 (Adapted Stein & Brown method) Melting Pt (deg C): 305.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-016 (Modified Grain method) Subcooled liquid VP: 1.83E-013 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): 136.3 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94720 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 : 2.75E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.246E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -16.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2916 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3213 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3753 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1732 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9226 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): 2.44E-011 Pa (1.83E-013 mm Hg) Log Koa (Koawin est ): 17.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+005 Octanol/air (Koa) model: 9.31E+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 = 152.5804 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.841 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.188751 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.116 Min 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 : 3006 Log Koc: 3.478 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: 0.63 (estimated) Volatilization from Water: Henry LC: 2.75E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.696E+015 hours (1.957E+014 days) Half-Life from Model Lake : 5.123E+016 hours (2.135E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.69e-005 0.346 1000 Water 50.8 4.32e+003 1000 Soil 49.1 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.59e+003 hr
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