Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,6S)-2,6-Dimethyl-4-tridecylmorpholine
CCCCCCCCCCCCCN1C[C@H](O[C@H](C1)C)C
InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3/t18-,19+
YTOPFCCWCSOHFV-KDURUIRLSA-N
CSID:161540, http://www.chemspider.com/Chemical-Structure.161540.html (accessed 04:45, 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) = 6.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.92 (Adapted Stein & Brown method) Melting Pt (deg C): 105.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000113 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 140 @ 1.3 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4601 log Kow used: 6.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68377 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-005 atm-m3/mole Group Method: 6.74E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.615E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.38 (KowWin est) Log Kaw used: -3.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1617 Biowin2 (Non-Linear Model) : 0.0065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5765 (weeks-months) Biowin4 (Primary Survey Model) : 3.3898 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4022 Biowin6 (MITI Non-Linear Model): 0.1702 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9017 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): 0.0151 Pa (0.000113 mm Hg) Log Koa (Koawin est ): 9.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000199 Octanol/air (Koa) model: 0.00109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00714 Mackay model : 0.0157 Octanol/air (Koa) model: 0.0803 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.9449 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.898 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.633E+004 Log Koc: 4.420 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 = 2.713 (BCF = 516.1) log Kow used: 6.38 (estimated) Volatilization from Water: Henry LC: 6.74E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 151.6 hours (6.317 days) Half-Life from Model Lake : 1798 hours (74.93 days) Removal In Wastewater Treatment: Total removal: 93.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.47 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 0.0307 1.8 1000 Water 2.9 900 1000 Soil 31.5 1.8e+003 1000 Sediment 65.6 8.1e+003 0 Persistence Time: 2.75e+003 hr
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