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3,7-Dibenzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane
CC12CC(CN(C1)Cc3ccccc3)(CN(C2)Cc4ccccc4)C
InChI=1S/C23H30N2/c1-22-15-23(2,18-24(16-22)13-20-9-5-3-6-10-20)19-25(17-22)14-21-11-7-4-8-12-21/h3-12H,13-19H2,1-2H3
GABOEKFWENWMRP-UHFFFAOYSA-N
CSID:1074779, http://www.chemspider.com/Chemical-Structure.1074779.html (accessed 13:21, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.31 (Adapted Stein & Brown method) Melting Pt (deg C): 174.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.46E-008 (Modified Grain method) Subcooled liquid VP: 2.65E-006 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): 3.066 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.071E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -8.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0661 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5701 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4920 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2472 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2739 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): 0.000353 Pa (2.65E-006 mm Hg) Log Koa (Koawin est ): 13.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00849 Octanol/air (Koa) model: 6.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.235 Mackay model : 0.404 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.5462 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.86E+006 Log Koc: 6.270 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 = 3.273 (BCF = 1876) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 1.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.499E+006 hours (3.541E+005 days) Half-Life from Model Lake : 9.271E+007 hours (3.863E+006 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.000237 1.26 1000 Water 2.65 4.32e+003 1000 Soil 79.1 8.64e+003 1000 Sediment 18.2 3.89e+004 0 Persistence Time: 9.76e+003 hr
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