Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,2R,5R,7R)-8-Azabicyclo[3.2.1]octane-2,7-diol
O[C@@H]2CC[C@@H]1C[C@@H](O)[C@H]2N1
InChI=1S/C7H13NO2/c9-5-2-1-4-3-6(10)7(5)8-4/h4-10H,1-3H2/t4-,5-,6-,7+/m1/s1
GXCZZQGJZNJSBW-GBNDHIKLSA-N
CSID:10448588, http://www.chemspider.com/Chemical-Structure.10448588.html (accessed 08:03, Apr 25, 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) = -0.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 283.41 (Adapted Stein & Brown method) Melting Pt (deg C): 74.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.5E-005 (Modified Grain method) Subcooled liquid VP: 0.000221 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): 1e+006 log Kow used: -0.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.413E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.40 (KowWin est) Log Kaw used: -9.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1507 Biowin2 (Non-Linear Model) : 0.9869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2271 (weeks ) Biowin4 (Primary Survey Model) : 3.9433 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7507 Biowin6 (MITI Non-Linear Model): 0.5763 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0767 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0295 Pa (0.000221 mm Hg) Log Koa (Koawin est ): 8.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000102 Octanol/air (Koa) model: 0.000134 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00366 Mackay model : 0.00808 Octanol/air (Koa) model: 0.0106 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.7960 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.077 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00587 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -0.40 (estimated) Volatilization from Water: Henry LC: 1.78E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.936E+007 hours (1.64E+006 days) Half-Life from Model Lake : 4.294E+008 hours (1.789E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00042 4.15 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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