Try beta.chemspider
4-(3-Chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-ene-3,5-dione
Cc1ccc(cc1Cl)N2C(=O)C3C4C=CC(C3C2=O)C5C4C5
InChI=1S/C18H16ClNO2/c1-8-2-3-9(6-14(8)19)20-17(21)15-10-4-5-11(13-7-12(10)13)16(15)18(20)22/h2-6,10-13,15-16H,7H2,1H3
UAVBADNMGQAKFD-UHFFFAOYSA-N
CSID:490557, http://www.chemspider.com/Chemical-Structure.490557.html (accessed 00:40, May 22, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.34 (Adapted Stein & Brown method) Melting Pt (deg C): 209.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-010 (Modified Grain method) Subcooled liquid VP: 4.29E-008 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): 22.49 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.073757 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.775E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -5.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.732 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4704 Biowin2 (Non-Linear Model) : 0.0529 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2243 (months ) Biowin4 (Primary Survey Model) : 3.1611 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0423 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2546 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): 5.72E-006 Pa (4.29E-008 mm Hg) Log Koa (Koawin est ): 8.732 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.524 Octanol/air (Koa) model: 0.000132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 0.0105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.3767 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.798 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): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7033 Log Koc: 3.847 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 = 1.695 (BCF = 49.55) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 5.84E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.776E+004 hours (740 days) Half-Life from Model Lake : 1.939E+005 hours (8079 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.029 0.995 1000 Water 15.5 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 0.504 1.3e+004 0 Persistence Time: 1.57e+003 hr
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