Try beta.chemspider
1,5-Bis(4-methoxyphenyl)-3,7-bis(2-methyl-2-propanyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CC(C)(C)N1CC2(CN(CC(C1)(C2=O)c3ccc(cc3)OC)C(C)(C)C)c4ccc(cc4)OC
InChI=1S/C29H40N2O3/c1-26(2,3)30-17-28(21-9-13-23(33-7)14-10-21)19-31(27(4,5)6)20-29(18-30,25(28)32)22-11-15-24(34-8)16-12-22/h9-16H,17-20H2,1-8H3
VZLVYFDTZPMQTP-UHFFFAOYSA-N
CSID:1077247, http://www.chemspider.com/Chemical-Structure.1077247.html (accessed 02:01, May 2, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.58 (Adapted Stein & Brown method) Melting Pt (deg C): 223.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-011 (Modified Grain method) Subcooled liquid VP: 6.92E-009 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): 0.9405 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.361E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -13.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3493 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6755 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1196 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0867 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.5665 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): 9.23E-007 Pa (6.92E-009 mm Hg) Log Koa (Koawin est ): 18.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25 Octanol/air (Koa) model: 7.62E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 321.7629 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.934 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.939E+005 Log Koc: 5.774 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 = 3.010 (BCF = 1024) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 5.21E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.422E+012 hours (1.009E+011 days) Half-Life from Model Lake : 2.643E+013 hours (1.101E+012 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 1.49e-007 0.798 1000 Water 3.18 4.32e+003 1000 Soil 86.5 8.64e+003 1000 Sediment 10.3 3.89e+004 0 Persistence Time: 9.07e+003 hr
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