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- 2 of 2 defined stereocentres
2-{(2S)-2-[(12R)-12-Aminotridecyl]-1-pyrrolidinyl}ethanol
CC(CCCCCCCCCCCC1CCCN1CCO)N
InChI=1S/C19H40N2O/c1-18(20)12-9-7-5-3-2-4-6-8-10-13-19-14-11-15-21(19)16-17-22/h18-19,22H,2-17,20H2,1H3/t18-,19+/m1/s1
MVGRSNMDENOYIW-MOPGFXCFSA-N
CSID:9122140, http://www.chemspider.com/Chemical-Structure.9122140.html (accessed 06:59, Apr 28, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.71 (Adapted Stein & Brown method) Melting Pt (deg C): 154.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-009 (Modified Grain method) Subcooled liquid VP: 1.1E-007 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): 10.21 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83.797 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.135E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -9.637 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7061 Biowin2 (Non-Linear Model) : 0.1939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4381 (weeks-months) Biowin4 (Primary Survey Model) : 3.2815 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5557 Biowin6 (MITI Non-Linear Model): 0.3696 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1569 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): 1.47E-005 Pa (1.1E-007 mm Hg) Log Koa (Koawin est ): 14.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.205 Octanol/air (Koa) model: 53.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.881 Mackay model : 0.942 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.8631 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.774 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.07E+004 Log Koc: 4.316 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 = 1.920 (BCF = 83.13) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 5.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.835E+008 hours (7.647E+006 days) Half-Life from Model Lake : 2.002E+009 hours (8.342E+007 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 0.00037 1.55 1000 Water 9.43 900 1000 Soil 79.5 1.8e+003 1000 Sediment 11.1 8.1e+003 0 Persistence Time: 2.06e+003 hr
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