Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(2S)-3-[(1E,3E,5E,7E,9E)-1,3,5,7,9-Tetradecapentaen-1-yloxy]-1,2-propanediol
CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@H](CO)O
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-16-17(19)15-18/h5-14,17-19H,2-4,15-16H2,1H3/b6-5+,8-7+,10-9+,12-11+,14-13+/t17-/m0/s1
UCSSTHOWGCFAPL-XQICVRGGSA-N
CSID:4941939, http://www.chemspider.com/Chemical-Structure.4941939.html (accessed 00:55, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.69 (Adapted Stein & Brown method) Melting Pt (deg C): 117.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.36E-009 (Modified Grain method) Subcooled liquid VP: 5.23E-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): 4.568 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 977.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-007 atm-m3/mole Group Method: 2.08E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.100E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -5.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6935 Biowin2 (Non-Linear Model) : 0.4269 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1936 (weeks ) Biowin4 (Primary Survey Model) : 3.9643 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4664 Biowin6 (MITI Non-Linear Model): 0.2213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3241 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): 6.97E-006 Pa (5.23E-008 mm Hg) Log Koa (Koawin est ): 9.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.43 Octanol/air (Koa) model: 0.000689 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 0.0522 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 332.9042 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 339.3642 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 23.133 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 22.693 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 5.428750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 5.997500 E-17 cm3/molecule-sec [Trans-] Half-Life = 303.981 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 275.154 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.33 Log Koc: 1.536 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 = 2.505 (BCF = 319.6) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 1.26E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7755 hours (323.1 days) Half-Life from Model Lake : 8.474E+004 hours (3531 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 0.0636 0.669 1000 Water 23.1 360 1000 Soil 72.6 720 1000 Sediment 4.18 3.24e+003 0 Persistence Time: 488 hr
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