Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,5R)-3-(Diphenylmethoxy)-8-ethyl-8-azabicyclo[3.2.1]octane
CCN1[C@@H]2CC[C@@H]1CC(C2)OC(c3ccccc3)c4ccccc4
InChI=1S/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3/t19-,20-/m1/s1
PHTMLLGDZBZXMW-WOJBJXKFSA-N
CSID:64701, http://www.chemspider.com/Chemical-Structure.64701.html (accessed 11:27, May 13, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.02 (Adapted Stein & Brown method) Melting Pt (deg C): 148.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-007 (Modified Grain method) Subcooled liquid VP: 5.3E-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): 7.826 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.584E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -6.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2981 Biowin2 (Non-Linear Model) : 0.0263 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2693 (weeks-months) Biowin4 (Primary Survey Model) : 3.0960 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0891 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3962 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): 0.000707 Pa (5.3E-006 mm Hg) Log Koa (Koawin est ): 11.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00425 Octanol/air (Koa) model: 0.119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.133 Mackay model : 0.254 Octanol/air (Koa) model: 0.905 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.4164 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.374 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.932E+005 Log Koc: 5.286 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 = 2.976 (BCF = 946.9) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 2.96E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.546E+005 hours (1.478E+004 days) Half-Life from Model Lake : 3.869E+006 hours (1.612E+005 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.0183 2.75 1000 Water 9.97 900 1000 Soil 76.3 1.8e+003 1000 Sediment 13.7 8.1e+003 0 Persistence Time: 1.88e+003 hr
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