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- 2 of 2 defined stereocentres
(2R,5S)-3-Hexyne-2,5-diol
O[C@H](C#C[C@H](O)C)C
InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3/t5-,6+
KDOWHHULNTXTNS-OLQVQODUSA-N
CSID:5323242, http://www.chemspider.com/Chemical-Structure.5323242.html (accessed 18:08, May 21, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 212.76 (Adapted Stein & Brown method) Melting Pt (deg C): 34.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0171 (Modified Grain method) Subcooled liquid VP: 0.0208 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): 1.276e+005 log Kow used: -0.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 2.53E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.013E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.10 (KowWin est) Log Kaw used: -5.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0107 Biowin2 (Non-Linear Model) : 0.9740 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2669 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9420 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5943 Biowin6 (MITI Non-Linear Model): 0.7461 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6108 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): 2.77 Pa (0.0208 mm Hg) Log Koa (Koawin est ): 5.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-006 Octanol/air (Koa) model: 1.88E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.91E-005 Mackay model : 8.65E-005 Octanol/air (Koa) model: 1.51E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.1946 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.116 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 6.28E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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 = 0.500 (BCF = 3.162) log Kow used: -0.10 (estimated) Volatilization from Water: Henry LC: 2.53E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.473E+004 hours (1030 days) Half-Life from Model Lake : 2.698E+005 hours (1.124E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.511 6.23 1000 Water 38 208 1000 Soil 61.4 416 1000 Sediment 0.0663 1.87e+003 0 Persistence Time: 304 hr
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