Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(2R,6E,8E)-12-(2-Pyridinyl)-6,8-dodecadien-2-ol
C[C@@H](O)CCC\C=C\C=C\CCCc1ccccn1
InChI=1S/C17H25NO/c1-16(19)12-8-6-4-2-3-5-7-9-13-17-14-10-11-15-18-17/h2-5,10-11,14-16,19H,6-9,12-13H2,1H3/b4-2+,5-3+/t16-/m1/s1
KUXJKPYGNYWXQB-AQPXMDQQSA-N
CSID:10480711, http://www.chemspider.com/Chemical-Structure.10480711.html (accessed 02:22, Jul 4, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.04 (Adapted Stein & Brown method) Melting Pt (deg C): 122.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-007 (Modified Grain method) Subcooled liquid VP: 1.29E-006 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): 34.25 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 143.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.05E-009 atm-m3/mole Group Method: 4.45E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.385E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -6.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6829 Biowin2 (Non-Linear Model) : 0.3503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4969 (weeks-months) Biowin4 (Primary Survey Model) : 3.5157 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2668 Biowin6 (MITI Non-Linear Model): 0.1322 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6968 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): 0.000172 Pa (1.29E-006 mm Hg) Log Koa (Koawin est ): 11.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0174 Octanol/air (Koa) model: 0.0914 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.387 Mackay model : 0.583 Octanol/air (Koa) model: 0.88 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.2640 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.806 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): 0.485 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.103E+004 Log Koc: 4.043 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 = 2.335 (BCF = 216.2) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 4.45E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.119E+006 hours (8.829E+004 days) Half-Life from Model Lake : 2.312E+007 hours (9.632E+005 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.00395 0.561 1000 Water 9.9 900 1000 Soil 75.8 1.8e+003 1000 Sediment 14.3 8.1e+003 0 Persistence Time: 1.88e+003 hr
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