Try beta.chemspider
- 2 of 3 defined stereocentres
8-[(2R,3R)-3-Heptyl-2-oxiranyl]-1-octene-4,6-diyn-3-ol
OC(C#CC#CC[C@H]1O[C@@H]1CCCCCCC)\C=C
InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15?,16-,17-/m1/s1
GVLDSGIQZAFIAN-YJEKIOLLSA-N
CSID:9000563, http://www.chemspider.com/Chemical-Structure.9000563.html (accessed 23:18, Jun 15, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.60 (Adapted Stein & Brown method) Melting Pt (deg C): 138.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-007 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 7.872 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.486E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -6.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5434 Biowin2 (Non-Linear Model) : 0.2393 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0734 (weeks ) Biowin4 (Primary Survey Model) : 3.8609 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4392 Biowin6 (MITI Non-Linear Model): 0.2073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1887 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): 0.000323 Pa (2.42E-006 mm Hg) Log Koa (Koawin est ): 11.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0093 Octanol/air (Koa) model: 0.037 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.251 Mackay model : 0.427 Octanol/air (Koa) model: 0.747 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.6763 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.129 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.206000 E-17 cm3/molecule-sec Half-Life = 0.950 Days (at 7E11 mol/cm3) Half-Life = 22.806 Hrs Fraction sorbed to airborne particulates (phi): 0.339 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 590.5 Log Koc: 2.771 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.154E-003 L/mol-sec Ka Half-Life at pH 7: 101.968 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.843 (BCF = 697.2) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 6.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.462E+005 hours (6094 days) Half-Life from Model Lake : 1.596E+006 hours (6.648E+004 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 0.0805 2.05 1000 Water 17.5 360 1000 Soil 74.1 720 1000 Sediment 8.35 3.24e+003 0 Persistence Time: 656 hr
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