Try beta.chemspider
4-(2-Chlorophenyl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
c1ccc(c(c1)N2C(=O)C3C4C=CC(C3C2=O)O4)Cl
InChI=1S/C14H10ClNO3/c15-7-3-1-2-4-8(7)16-13(17)11-9-5-6-10(19-9)12(11)14(16)18/h1-6,9-12H
HQUXMOHBNHVDON-UHFFFAOYSA-N
CSID:2134836, http://www.chemspider.com/Chemical-Structure.2134836.html (accessed 04:25, Jun 1, 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) = -0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.12 (Adapted Stein & Brown method) Melting Pt (deg C): 195.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-009 (Modified Grain method) Subcooled liquid VP: 2.32E-007 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): 2.692e+004 log Kow used: -0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 99.869 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.70E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.040E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.23 (KowWin est) Log Kaw used: -8.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0865 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3747 (weeks-months) Biowin4 (Primary Survey Model) : 3.2749 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0054 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1944 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): 3.09E-005 Pa (2.32E-007 mm Hg) Log Koa (Koawin est ): 8.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.097 Octanol/air (Koa) model: 6.21E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.778 Mackay model : 0.886 Octanol/air (Koa) model: 0.00494 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.5512 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.240 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 69.46 Log Koc: 1.842 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: -0.23 (estimated) Volatilization from Water: Henry LC: 5.7E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.705E+007 hours (7.106E+005 days) Half-Life from Model Lake : 1.861E+008 hours (7.752E+006 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 0.00444 0.885 1000 Water 46.5 900 1000 Soil 53.4 1.8e+003 1000 Sediment 0.0898 8.1e+003 0 Persistence Time: 940 hr
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