- 2 of 2 defined stereocentres
(9R,10R)-9,10-Dihydroxy-4,6-heptadecadiyn-3-one
CCCCCCC[C@H]([C@@H](CC#CC#CC(=O)CC)O)O
InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h16-17,19-20H,3-7,10,13-14H2,1-2H3/t16-,17-/m1/s1
VNLATJUGAZKQEH-IAGOWNOFSA-N
CSID:114626, http://www.chemspider.com/Chemical-Structure.114626.html (accessed 12:31, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.50 (Adapted Stein & Brown method) Melting Pt (deg C): 167.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-009 (Modified Grain method) Subcooled liquid VP: 5.69E-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): 38.9 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 482.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.789E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -8.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0477 Biowin2 (Non-Linear Model) : 0.9359 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1798 (weeks ) Biowin4 (Primary Survey Model) : 3.9518 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6187 Biowin6 (MITI Non-Linear Model): 0.6470 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1091 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): 7.59E-006 Pa (5.69E-008 mm Hg) Log Koa (Koawin est ): 11.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.395 Octanol/air (Koa) model: 0.0425 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.969 Octanol/air (Koa) model: 0.773 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.2762 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.306 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec Half-Life = 191.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.07 Log Koc: 1.448 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 = 1.666 (BCF = 46.33) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 1.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.885E+006 hours (2.452E+005 days) Half-Life from Model Lake : 6.42E+007 hours (2.675E+006 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.0449 2.61 1000 Water 18.2 360 1000 Soil 81.4 720 1000 Sediment 0.347 3.24e+003 0 Persistence Time: 694 hr
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