Try beta.chemspider
- Double-bond stereo
2-[(6Z,12Z,15Z)-6,12,15-Henicosatrien-1-yl]-4,4-dimethyl-4,5-dihydro-1,3-oxazole
CCCCC/C=C\C/C=C\CCCC/C=C\CCCCCC1=NC(CO1)(C)C
InChI=1S/C26H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-26(2,3)24-28-25/h8-9,11-12,17-18H,4-7,10,13-16,19-24H2,1-3H3/b9-8-,12-11-,18-17-
NCNQZLDNUUHFIV-YFDZHXBDSA-N
CSID:4928158, http://www.chemspider.com/Chemical-Structure.4928158.html (accessed 18:14, Apr 25, 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) = 11.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.04 (Adapted Stein & Brown method) Melting Pt (deg C): 170.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-008 (Modified Grain method) Subcooled liquid VP: 5.82E-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): 5.286e-007 log Kow used: 11.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0391e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.756E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.52 (KowWin est) Log Kaw used: -0.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4875 Biowin2 (Non-Linear Model) : 0.0851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4287 (weeks-months) Biowin4 (Primary Survey Model) : 3.4041 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3764 Biowin6 (MITI Non-Linear Model): 0.1434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2519 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): 7.76E-005 Pa (5.82E-007 mm Hg) Log Koa (Koawin est ): 11.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0387 Octanol/air (Koa) model: 0.173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.583 Mackay model : 0.756 Octanol/air (Koa) model: 0.933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.7772 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 217.5771 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.659 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.590 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.669 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.084E+006 Log Koc: 6.611 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 = 0.500 (BCF = 3.162) log Kow used: 11.52 (estimated) Volatilization from Water: Henry LC: 0.0115 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.109 hours Half-Life from Model Lake : 188.1 hours (7.838 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00697 0.459 1000 Water 1.9 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.11e+003 hr
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