Try beta.chemspider
- 1 of 1 defined stereocentres
(5R)-5-(4-Methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane
O(c1ccc(cc1)[C@H]2C3(OCN(C2)C)CCCCC3)C
InChI=1S/C17H25NO2/c1-18-12-16(14-6-8-15(19-2)9-7-14)17(20-13-18)10-4-3-5-11-17/h6-9,16H,3-5,10-13H2,1-2H3/t16-/m0/s1
LAMCFGHHGFIVSC-INIZCTEOSA-N
CSID:5537128, http://www.chemspider.com/Chemical-Structure.5537128.html (accessed 06:02, Jun 1, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.63 (Adapted Stein & Brown method) Melting Pt (deg C): 123.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9E-006 (Modified Grain method) Subcooled liquid VP: 8.69E-005 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): 49.7 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 434.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.562E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -5.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0665 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9820 (months ) Biowin4 (Primary Survey Model) : 3.0078 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2344 Biowin6 (MITI Non-Linear Model): 0.0987 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1146 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): 0.0116 Pa (8.69E-005 mm Hg) Log Koa (Koawin est ): 9.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000259 Octanol/air (Koa) model: 0.00196 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00927 Mackay model : 0.0203 Octanol/air (Koa) model: 0.135 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.2742 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.720 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3301 Log Koc: 3.519 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 = 2.494 (BCF = 312.1) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 4.33E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.244E+004 hours (935 days) Half-Life from Model Lake : 2.449E+005 hours (1.021E+004 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 0.0332 1.44 1000 Water 12.3 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 5.3 1.3e+004 0 Persistence Time: 1.83e+003 hr
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