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4-{[(3-Methylphenyl)amino]methyl}-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-ene-3,5-dione
Cc1cccc(c1)NCN2C(=O)C3C4C=CC(C3C2=O)C5C4C5
InChI=1S/C19H20N2O2/c1-10-3-2-4-11(7-10)20-9-21-18(22)16-12-5-6-13(15-8-14(12)15)17(16)19(21)23/h2-7,12-17,20H,8-9H2,1H3
IVAWDFYOOSCURA-UHFFFAOYSA-N
CSID:2506732, http://www.chemspider.com/Chemical-Structure.2506732.html (accessed 06:34, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.94 (Adapted Stein & Brown method) Melting Pt (deg C): 215.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-010 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 87.18 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.538 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.866E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -7.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4217 Biowin2 (Non-Linear Model) : 0.0630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3079 (weeks-months) Biowin4 (Primary Survey Model) : 3.2259 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1325 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1996 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): 2.44E-006 Pa (1.83E-008 mm Hg) Log Koa (Koawin est ): 10.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23 Octanol/air (Koa) model: 0.00286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 0.186 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.6456 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 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): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8001 Log Koc: 3.903 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 = 1.193 (BCF = 15.6) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 6.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.702E+006 hours (7.093E+004 days) Half-Life from Model Lake : 1.857E+007 hours (7.738E+005 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 0.028 0.627 1000 Water 22.6 900 1000 Soil 77.2 1.8e+003 1000 Sediment 0.173 8.1e+003 0 Persistence Time: 990 hr
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