Try beta.chemspider
3,7-Bis(4-methoxybenzoyl)-1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CCCC12CN(CC(C1=O)(CN(C2)C(=O)c3ccc(cc3)OC)C)C(=O)c4ccc(cc4)OC
InChI=1S/C27H32N2O5/c1-5-14-27-17-28(23(30)19-6-10-21(33-3)11-7-19)15-26(2,25(27)32)16-29(18-27)24(31)20-8-12-22(34-4)13-9-20/h6-13H,5,14-18H2,1-4H3
AJORMCDAWCBWEW-UHFFFAOYSA-N
CSID:1094388, http://www.chemspider.com/Chemical-Structure.1094388.html (accessed 10:24, Apr 24, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.75 (Adapted Stein & Brown method) Melting Pt (deg C): 262.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-013 (Modified Grain method) Subcooled liquid VP: 5.22E-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): 3.847 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0577 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.14E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.113E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -15.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8495 Biowin2 (Non-Linear Model) : 0.9162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5012 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4135 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4719 Biowin6 (MITI Non-Linear Model): 0.1199 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5138 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): 6.96E-009 Pa (5.22E-011 mm Hg) Log Koa (Koawin est ): 18.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 431 Octanol/air (Koa) model: 8.13E+005 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 = 136.9305 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.937 Hrs 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 : 6786 Log Koc: 3.832 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 = 1.550 (BCF = 35.51) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 6.14E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.055E+014 hours (8.564E+012 days) Half-Life from Model Lake : 2.242E+015 hours (9.342E+013 days) Removal In Wastewater Treatment: Total removal: 5.06 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 4.11e-007 1.87 1000 Water 7.41 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 0.171 3.89e+004 0 Persistence Time: 6.24e+003 hr
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