Try beta.chemspider
3,7-Diisopropyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CC(C)N1CC2CN(CC(C1)C2=O)C(C)C
InChI=1S/C13H24N2O/c1-9(2)14-5-11-7-15(10(3)4)8-12(6-14)13(11)16/h9-12H,5-8H2,1-4H3
YGTKXITWJVCHQV-UHFFFAOYSA-N
CSID:8879719, http://www.chemspider.com/Chemical-Structure.8879719.html (accessed 14:53, 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) = 1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.11 (Adapted Stein & Brown method) Melting Pt (deg C): 89.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000442 (Modified Grain method) Subcooled liquid VP: 0.00184 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): 2.532e+004 log Kow used: 1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2936e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.153E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.31 (KowWin est) Log Kaw used: -9.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2370 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1713 (months ) Biowin4 (Primary Survey Model) : 2.9258 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0031 Biowin6 (MITI Non-Linear Model): 0.0143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7567 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): 0.245 Pa (0.00184 mm Hg) Log Koa (Koawin est ): 10.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E-005 Octanol/air (Koa) model: 0.00944 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000441 Mackay model : 0.000977 Octanol/air (Koa) model: 0.43 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.6604 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.950 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000709 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 408.4 Log Koc: 2.611 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 = 0.308 (BCF = 2.033) log Kow used: 1.31 (estimated) Volatilization from Water: Henry LC: 1.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.746E+007 hours (2.811E+006 days) Half-Life from Model Lake : 7.359E+008 hours (3.066E+007 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000127 0.832 1000 Water 38.5 1.44e+003 1000 Soil 61.4 2.88e+003 1000 Sediment 0.0903 1.3e+004 0 Persistence Time: 1.39e+003 hr
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