Try beta.chemspider
[4-(3-Chloro-4-methylphenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methylene diacetate
Cc1ccc(cc1Cl)N2C(=O)C3C4C=CC(C3C2=O)(O4)C(OC(=O)C)OC(=O)C
InChI=1S/C20H18ClNO7/c1-9-4-5-12(8-13(9)21)22-17(25)15-14-6-7-20(29-14,16(15)18(22)26)19(27-10(2)23)28-11(3)24/h4-8,14-16,19H,1-3H3
GOZBVPWWAWKVGE-UHFFFAOYSA-N
CSID:17528379, http://www.chemspider.com/Chemical-Structure.17528379.html (accessed 06:27, May 10, 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) = 0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.20 (Adapted Stein & Brown method) Melting Pt (deg C): 238.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-012 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 1889 log Kow used: 0.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.753 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 : 4.73E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.553E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.10 (KowWin est) Log Kaw used: -13.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2370 Biowin2 (Non-Linear Model) : 0.2002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0496 (months ) Biowin4 (Primary Survey Model) : 3.3029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2919 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8257 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): 1.43E-007 Pa (1.07E-009 mm Hg) Log Koa (Koawin est ): 13.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21 Octanol/air (Koa) model: 16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.6080 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.120 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: 0.10 (estimated) Volatilization from Water: Henry LC: 4.73E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.536E+012 hours (1.057E+011 days) Half-Life from Model Lake : 2.767E+013 hours (1.153E+012 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 7.16e-006 2.05 1000 Water 48.6 1.44e+003 1000 Soil 51.3 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.19e+003 hr
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