Try beta.chemspider
1-(5-Formamido-2-methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-propanyl 5-chloro-2,4-dihydroxybenzoate
CC(CC1=C(C(=O)C=C(C1=O)NC=O)OC)OC(=O)C2=CC(=C(C=C2O)O)Cl
InChI=1S/C18H16ClNO8/c1-8(28-18(26)9-4-11(19)14(23)6-13(9)22)3-10-16(25)12(20-7-21)5-15(24)17(10)27-2/h4-8,22-23H,3H2,1-2H3,(H,20,21)
WJOCXYVCMMPHIA-UHFFFAOYSA-N
CSID:9924900, http://www.chemspider.com/Chemical-Structure.9924900.html (accessed 01:01, Apr 24, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.70 (Adapted Stein & Brown method) Melting Pt (deg C): 267.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.14E-016 (Modified Grain method) Subcooled liquid VP: 1.88E-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): 14.1 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ethers Salicylates Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.583E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -20.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6523 Biowin2 (Non-Linear Model) : 0.3605 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2321 (months ) Biowin4 (Primary Survey Model) : 3.5508 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3572 Biowin6 (MITI Non-Linear Model): 0.0466 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4052 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): 2.51E-011 Pa (1.88E-013 mm Hg) Log Koa (Koawin est ): 23.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+005 Octanol/air (Koa) model: 6.53E+010 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 = 187.2625 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.685 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.862500 E-17 cm3/molecule-sec Half-Life = 0.195 Days (at 7E11 mol/cm3) Half-Life = 4.692 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 17.49 Log Koc: 1.243 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.704E-002 L/mol-sec Kb Half-Life at pH 8: 296.676 days Kb Half-Life at pH 7: 8.123 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.875 (BCF = 75.02) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 2.01E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.896E+018 hours (2.457E+017 days) Half-Life from Model Lake : 6.433E+019 hours (2.68E+018 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 8.61e-009 1.06 1000 Water 9.54 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.549 1.3e+004 0 Persistence Time: 2.79e+003 hr
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