Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(2R,6E,8E)-12-(2-Pyridinyl)-6,8-dodecadien-2-yl acetate
CC(=O)O[C@H](C)CCC\C=C\C=C\CCCc1ccccn1
InChI=1S/C19H27NO2/c1-17(22-18(2)21)13-9-7-5-3-4-6-8-10-14-19-15-11-12-16-20-19/h3-6,11-12,15-17H,7-10,13-14H2,1-2H3/b5-3+,6-4+/t17-/m1/s1
LUBYMHPXSXFTJR-KNOWPERHSA-N
CSID:10480712, http://www.chemspider.com/Chemical-Structure.10480712.html (accessed 02:16, Jul 2, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.71 (Adapted Stein & Brown method) Melting Pt (deg C): 127.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-006 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 2.724 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-007 atm-m3/mole Group Method: 1.44E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.378E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -4.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.757 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6783 Biowin2 (Non-Linear Model) : 0.8516 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3842 (weeks-months) Biowin4 (Primary Survey Model) : 3.5545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3248 Biowin6 (MITI Non-Linear Model): 0.1634 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6564 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): 0.00324 Pa (2.43E-005 mm Hg) Log Koa (Koawin est ): 10.757 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000926 Octanol/air (Koa) model: 0.014 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0324 Mackay model : 0.069 Octanol/air (Koa) model: 0.529 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.6324 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.830 Hrs 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): 0.0507 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.865E+004 Log Koc: 4.994 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec Kb Half-Life at pH 8: 88.325 days Kb Half-Life at pH 7: 2.418 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.759 (BCF = 5742) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 1.44E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.059E+004 hours (2941 days) Half-Life from Model Lake : 7.702E+005 hours (3.209E+004 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.0102 0.566 1000 Water 5.01 900 1000 Soil 41.3 1.8e+003 1000 Sediment 53.7 8.1e+003 0 Persistence Time: 2.32e+003 hr
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