Try beta.chemspider
2,4,6,8-Tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one
c1ccc(cc1)C2C3C(NC(C(C3=O)C(N2)c4ccccc4)c5ccccc5)c6ccccc6
InChI=1S/C31H28N2O/c34-31-25-27(21-13-5-1-6-14-21)32-29(23-17-9-3-10-18-23)26(31)30(24-19-11-4-12-20-24)33-28(25)22-15-7-2-8-16-22/h1-20,25-30,32-33H
ITTQAMYBEGYMAS-UHFFFAOYSA-N
CSID:242273, http://www.chemspider.com/Chemical-Structure.242273.html (accessed 04:54, Jul 6, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.24 (Adapted Stein & Brown method) Melting Pt (deg C): 262.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-013 (Modified Grain method) Subcooled liquid VP: 4.77E-011 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): 0.2674 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15032 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.603E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -14.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3627 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3311 (weeks-months) Biowin4 (Primary Survey Model) : 3.2902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2759 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0259 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): 6.36E-009 Pa (4.77E-011 mm Hg) Log Koa (Koawin est ): 20.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 472 Octanol/air (Koa) model: 6.65E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 430.3615 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.895 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.558E+007 Log Koc: 7.817 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 = 3.617 (BCF = 4142) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 3.68E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.355E+013 hours (1.398E+012 days) Half-Life from Model Lake : 3.66E+014 hours (1.525E+013 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 5.85e-006 0.596 1000 Water 4.88 900 1000 Soil 56.8 1.8e+003 1000 Sediment 38.3 8.1e+003 0 Persistence Time: 2.89e+003 hr
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