Try beta.chemspider
- Double-bond stereo
- 2 of 3 defined stereocentres
(6Z)-1-[(2R,3R)-3-Methyl-2-oxiranyl]-6,13-tetradecadiene-1,3-diyn-5-ol
C[C@@H]1[C@H](O1)C#CC#CC(/C=C\CCCCCC=C)O
InChI=1S/C17H22O2/c1-3-4-5-6-7-8-9-12-16(18)13-10-11-14-17-15(2)19-17/h3,9,12,15-18H,1,4-8H2,2H3/b12-9-/t15-,16?,17-/m1/s1
HEYJULODWUSFKN-ZBDJTXKLSA-N
CSID:10197112, http://www.chemspider.com/Chemical-Structure.10197112.html (accessed 08:17, May 13, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.18 (Adapted Stein & Brown method) Melting Pt (deg C): 139.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method) Subcooled liquid VP: 1.91E-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): 12.33 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Alcohols Propargyl Ethers Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.667E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -6.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4359 Biowin2 (Non-Linear Model) : 0.0487 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7795 (weeks ) Biowin4 (Primary Survey Model) : 3.5947 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3588 Biowin6 (MITI Non-Linear Model): 0.1105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3074 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): 0.000255 Pa (1.91E-006 mm Hg) Log Koa (Koawin est ): 11.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0118 Octanol/air (Koa) model: 0.0259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.298 Mackay model : 0.485 Octanol/air (Koa) model: 0.675 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.1163 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 174.7163 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.768 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.735 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.205999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.206001 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.936 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 563.6 Log Koc: 2.751 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.509E-004 L/mol-sec Ka Half-Life at pH 7: 1455.063 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.678 (BCF = 476.3) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 5.68E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.657E+005 hours (6904 days) Half-Life from Model Lake : 1.808E+006 hours (7.532E+004 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.0515 0.856 1000 Water 19.8 360 1000 Soil 74.2 720 1000 Sediment 5.93 3.24e+003 0 Persistence Time: 578 hr
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