Try beta.chemspider
[4-(2,4-Dimethylphenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methylene diacetate
Cc1ccc(c(c1)C)N2C(=O)C3C4C=CC(C3C2=O)(O4)C(OC(=O)C)OC(=O)C
InChI=1S/C21H21NO7/c1-10-5-6-14(11(2)9-10)22-18(25)16-15-7-8-21(29-15,17(16)19(22)26)20(27-12(3)23)28-13(4)24/h5-9,15-17,20H,1-4H3
GIDCRPORFLLNHJ-UHFFFAOYSA-N
CSID:4365669, http://www.chemspider.com/Chemical-Structure.4365669.html (accessed 06:18, Jul 6, 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) = -0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.10 (Adapted Stein & Brown method) Melting Pt (deg C): 235.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.86E-012 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 5837 log Kow used: -0.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.099 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.05E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.977E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.32 (KowWin est) Log Kaw used: -13.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4838 Biowin2 (Non-Linear Model) : 0.8172 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2265 (months ) Biowin4 (Primary Survey Model) : 3.4292 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3879 Biowin6 (MITI Non-Linear Model): 0.0378 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7952 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): 2.17E-007 Pa (1.63E-009 mm Hg) Log Koa (Koawin est ): 13.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.8 Octanol/air (Koa) model: 4.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.6953 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.046 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.91 Log Koc: 1.601 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.611E-003 L/mol-sec Kb Half-Life at pH 8: 3.914 years Kb Half-Life at pH 7: 39.144 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.32 (estimated) Volatilization from Water: Henry LC: 7.05E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.66E+012 hours (6.915E+010 days) Half-Life from Model Lake : 1.811E+013 hours (7.544E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.96e-006 1.93 1000 Water 49.2 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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