Try beta.chemspider
4-(4-Chlorophenyl)-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione
c1cc(ccc1N2C(=O)C3C4CCC(C3C2=O)C=C4)Cl
InChI=1S/C16H14ClNO2/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-2-10(4-3-9)14(13)16(18)20/h1-2,5-10,13-14H,3-4H2
GKNXOIQWUMCVKG-UHFFFAOYSA-N
CSID:2130417, http://www.chemspider.com/Chemical-Structure.2130417.html (accessed 22:52, Jun 15, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.65 (Adapted Stein & Brown method) Melting Pt (deg C): 199.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-009 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 147.6 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.925E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -5.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4281 Biowin2 (Non-Linear Model) : 0.0434 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3567 (weeks-months) Biowin4 (Primary Survey Model) : 3.2672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0033 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1772 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): 1.79E-005 Pa (1.34E-007 mm Hg) Log Koa (Koawin est ): 7.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.168 Octanol/air (Koa) model: 1.42E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.858 Mackay model : 0.931 Octanol/air (Koa) model: 0.00113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.3977 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.420 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): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2306 Log Koc: 3.363 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 = 1.095 (BCF = 12.45) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 9.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.098E+004 hours (457.3 days) Half-Life from Model Lake : 1.199E+005 hours (4995 days) Removal In Wastewater Treatment: Total removal: 2.70 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0474 0.926 1000 Water 25 900 1000 Soil 74.8 1.8e+003 1000 Sediment 0.153 8.1e+003 0 Persistence Time: 917 hr
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