Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(2R,4S,5S)-5-Amino-2-[(6E,8E)-6,8-tridecadien-1-yl]-4-piperidinol
CCCC/C=C/C=C/CCCCC[C@@H]1C[C@@H]([C@H](CN1)N)O
InChI=1S/C18H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-18(21)17(19)15-20-16/h5-8,16-18,20-21H,2-4,9-15,19H2,1H3/b6-5+,8-7+/t16-,17+,18+/m1/s1
ACYWLYLTIGBFNS-IEFRCZKSSA-N
CSID:8884302, http://www.chemspider.com/Chemical-Structure.8884302.html (accessed 04:24, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.58 (Adapted Stein & Brown method) Melting Pt (deg C): 155.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-009 (Modified Grain method) Subcooled liquid VP: 5.62E-008 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): 53.08 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1252.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.898E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -10.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1822 Biowin2 (Non-Linear Model) : 0.9822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0556 (weeks ) Biowin4 (Primary Survey Model) : 3.9079 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5610 Biowin6 (MITI Non-Linear Model): 0.1316 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7183 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): 7.49E-006 Pa (5.62E-008 mm Hg) Log Koa (Koawin est ): 14.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.4 Octanol/air (Koa) model: 36.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.7801 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.543 Min Ozone Reaction: OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 51.570 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.494E+004 Log Koc: 4.174 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 = 2.369 (BCF = 234.1) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 1.62E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.202E+008 hours (2.584E+007 days) Half-Life from Model Lake : 6.766E+009 hours (2.819E+008 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.000512 0.419 1000 Water 15.8 360 1000 Soil 82.3 720 1000 Sediment 1.96 3.24e+003 0 Persistence Time: 790 hr
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