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- 3 of 3 defined stereocentres
(3R,9S,10S)-1-Heptadecene-4,6-diyne-3,9,10-triol
O[C@H]([C@@H](O)CCCCCCC)CC#CC#C[C@H](O)\C=C
InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17+/m1/s1
RDIMTXDFGHNINN-IKGGRYGDSA-N
CSID:9283802, http://www.chemspider.com/Chemical-Structure.9283802.html (accessed 19:33, Apr 29, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.67 (Adapted Stein & Brown method) Melting Pt (deg C): 172.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-010 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 18.61 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 518.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.125E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -6.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1996 Biowin2 (Non-Linear Model) : 0.9860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3622 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1035 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5802 Biowin6 (MITI Non-Linear Model): 0.5777 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3009 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.61E-006 Pa (1.21E-008 mm Hg) Log Koa (Koawin est ): 9.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86 Octanol/air (Koa) model: 0.00241 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.162 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.7853 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.959 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): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 496.6 Log Koc: 2.696 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 = 1.955 (BCF = 90.08) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 7.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.392E+005 hours (5798 days) Half-Life from Model Lake : 1.518E+006 hours (6.326E+004 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.261 1.77 1000 Water 26.5 208 1000 Soil 72.5 416 1000 Sediment 0.728 1.87e+003 0 Persistence Time: 294 hr
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