- Double-bond stereo
- 3 of 3 defined stereocentres
(2S,4S,5R)-5-Amino-2-[(1E,3E,8E,10E)-1,3,8,10-pentadecatetraen-1-yl]-4-piperidinol
CCCC/C=C/C=C/CCC/C=C/C=C/[C@@H]1C[C@@H]([C@@H](CN1)N)O
InChI=1S/C20H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-20(23)19(21)17-22-18/h5-8,12-15,18-20,22-23H,2-4,9-11,16-17,21H2,1H3/b6-5+,8-7+,13-12+,15-14+/t18-,19-,20+/m1/s1
OFSZNJWXVVKUPZ-MKBVZRKMSA-N
CSID:9898159, http://www.chemspider.com/Chemical-Structure.9898159.html (accessed 20:35, Mar 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.94 (Adapted Stein & Brown method) Melting Pt (deg C): 172.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-010 (Modified Grain method) Subcooled liquid VP: 7.01E-009 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): 12.96 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 559.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.791E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -10.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1707 Biowin2 (Non-Linear Model) : 0.9751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0025 (weeks ) Biowin4 (Primary Survey Model) : 3.8733 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4155 Biowin6 (MITI Non-Linear Model): 0.0347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3722 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): 9.35E-007 Pa (7.01E-009 mm Hg) Log Koa (Koawin est ): 14.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21 Octanol/air (Koa) model: 116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 447.5857 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.206 Min Ozone Reaction: OVERALL Ozone Rate Constant = 64.000000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.785 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.083E+004 Log Koc: 4.706 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 = 2.795 (BCF = 623.2) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 1.8E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.805E+008 hours (2.419E+007 days) Half-Life from Model Lake : 6.333E+009 hours (2.639E+008 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.00374 0.246 1000 Water 15.8 360 1000 Soil 77.6 720 1000 Sediment 6.61 3.24e+003 0 Persistence Time: 752 hr
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