Try beta.chemspider
2-[(3,4-Dichlorophenyl)amino]-2-oxoethyl 5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxylate
c1cc(c(cc1NC(=O)COC(=O)C2C3CC4C2C(=O)OC4C3)Cl)Cl
InChI=1S/C17H15Cl2NO5/c18-10-2-1-8(5-11(10)19)20-13(21)6-24-16(22)14-7-3-9-12(4-7)25-17(23)15(9)14/h1-2,5,7,9,12,14-15H,3-4,6H2,(H,20,21)
XDBLINCRGNVXGY-UHFFFAOYSA-N
CSID:2415707, http://www.chemspider.com/Chemical-Structure.2415707.html (accessed 07:20, Jul 9, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.04 (Adapted Stein & Brown method) Melting Pt (deg C): 232.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-011 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 153.4 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7428 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.515E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -11.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.347 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7583 Biowin2 (Non-Linear Model) : 0.9875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1631 (months ) Biowin4 (Primary Survey Model) : 3.6261 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5713 Biowin6 (MITI Non-Linear Model): 0.0685 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4957 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): 3.11E-007 Pa (2.33E-009 mm Hg) Log Koa (Koawin est ): 13.347 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66 Octanol/air (Koa) model: 5.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.4577 E-12 cm3/molecule-sec Half-Life = 1.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.273 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 580.4 Log Koc: 2.764 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 = 0.560 (BCF = 3.633) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 4.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.391E+010 hours (9.962E+008 days) Half-Life from Model Lake : 2.608E+011 hours (1.087E+010 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.000242 24.6 1000 Water 31.4 1.44e+003 1000 Soil 68.5 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight