Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2S,3R)-2-[(1E)-1-Nonene-3,5,7-triyn-1-yl]tetrahydro-2H-pyran-3-ol
CC#CC#CC#C/C=C/[C@H]1[C@@H](CCCO1)O
InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14+/m1/s1
WFJPISZWZQHNLX-GELOPOQCSA-N
CSID:4953853, http://www.chemspider.com/Chemical-Structure.4953853.html (accessed 04:22, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.82 (Adapted Stein & Brown method) Melting Pt (deg C): 142.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-007 (Modified Grain method) Subcooled liquid VP: 5.28E-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): 367.5 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2372.1 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 : 7.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.631E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -7.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4569 Biowin2 (Non-Linear Model) : 0.0874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8770 (weeks ) Biowin4 (Primary Survey Model) : 3.6583 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3342 Biowin6 (MITI Non-Linear Model): 0.0966 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2038 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): 0.000704 Pa (5.28E-006 mm Hg) Log Koa (Koawin est ): 10.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00426 Octanol/air (Koa) model: 0.00736 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.133 Mackay model : 0.254 Octanol/air (Koa) model: 0.371 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.4311 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 231.3111 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.580 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.555 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.577750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.146500 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.984 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 23.990 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 102.3 Log Koc: 2.010 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 = 1.565 (BCF = 36.7) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 7.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.207E+006 hours (5.03E+004 days) Half-Life from Model Lake : 1.317E+007 hours (5.487E+005 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.0131 1.13 1000 Water 18 360 1000 Soil 81.7 720 1000 Sediment 0.269 3.24e+003 0 Persistence Time: 717 hr
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