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4-[({2-[(4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]propanoyl}amino)methyl]cyclohexanecarboxylic acid
Cc1c(ccc2c1oc(=O)c3c2CCCC3)OC(C)C(=O)NCC4CCC(CC4)C(=O)O
InChI=1S/C25H31NO6/c1-14-21(12-11-19-18-5-3-4-6-20(18)25(30)32-22(14)19)31-15(2)23(27)26-13-16-7-9-17(10-8-16)24(28)29/h11-12,15-17H,3-10,13H2,1-2H3,(H,26,27)(H,28,29)
KKIRUQQQAGIULB-UHFFFAOYSA-N
CSID:3042921, http://www.chemspider.com/Chemical-Structure.3042921.html (accessed 03:42, May 15, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.72 (Adapted Stein & Brown method) Melting Pt (deg C): 285.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-015 (Modified Grain method) Subcooled liquid VP: 2.38E-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): 0.566 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 308.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.141E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -12.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6470 Biowin2 (Non-Linear Model) : 0.6734 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6654 (weeks-months) Biowin4 (Primary Survey Model) : 4.0209 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2462 Biowin6 (MITI Non-Linear Model): 0.0218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9577 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): 3.17E-010 Pa (2.38E-012 mm Hg) Log Koa (Koawin est ): 16.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E+003 Octanol/air (Koa) model: 1.84E+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 = 356.2946 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.614 Min Ozone Reaction: OVERALL Ozone Rate Constant = 60.547501 E-17 cm3/molecule-sec Half-Life = 0.019 Days (at 7E11 mol/cm3) Half-Life = 27.255 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 : 2025 Log Koc: 3.306 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: 4.07 (estimated) Volatilization from Water: Henry LC: 3.84E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.204E+011 hours (1.335E+010 days) Half-Life from Model Lake : 3.495E+012 hours (1.456E+011 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.00764 0.279 1000 Water 14.7 900 1000 Soil 81.2 1.8e+003 1000 Sediment 4.08 8.1e+003 0 Persistence Time: 1.3e+003 hr
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