1,14-Diethyl-3,12-diazatetracyclo[10.3.1.1~3,14~.0~5,10~]heptadeca-5,7,9-triene-4,11,15-trione
CCC12CN3CC(C1=O)(CN(C2)C(=O)c4ccccc4C3=O)CC
InChI=1S/C19H22N2O3/c1-3-18-9-20-11-19(4-2,17(18)24)12-21(10-18)16(23)14-8-6-5-7-13(14)15(20)22/h5-8H,3-4,9-12H2,1-2H3
AGHOSPMNWRCWBC-UHFFFAOYSA-N
CSID:657312, http://www.chemspider.com/Chemical-Structure.657312.html (accessed 17:01, Apr 19, 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) = 0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.32 (Adapted Stein & Brown method) Melting Pt (deg C): 218.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-010 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 227.3 log Kow used: 0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 347.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.97E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.192E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.31 (KowWin est) Log Kaw used: -12.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6514 Biowin2 (Non-Linear Model) : 0.4643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9227 (months ) Biowin4 (Primary Survey Model) : 3.4586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4588 Biowin6 (MITI Non-Linear Model): 0.2370 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3290 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-006 Pa (1.34E-008 mm Hg) Log Koa (Koawin est ): 12.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68 Octanol/air (Koa) model: 1.54 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.1076 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 374.1 Log Koc: 2.573 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: 0.31 (estimated) Volatilization from Water: Henry LC: 7.97E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.327E+011 hours (5.53E+009 days) Half-Life from Model Lake : 1.448E+012 hours (6.033E+010 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 8.73e-006 3.2 1000 Water 48 1.44e+003 1000 Soil 51.9 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 1.2e+003 hr
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