7-[5-(1-Hydroxy-2,4,6-heptatriyn-1-yl)-2-oxo-1,3-dioxolan-4-yl]heptanoic acid
O=C1OC(CCCCCCC(=O)O)C(O1)C(O)C#CC#CC#C
InChI=1S/C17H18O6/c1-2-3-4-7-10-13(18)16-14(22-17(21)23-16)11-8-5-6-9-12-15(19)20/h1,13-14,16,18H,5-6,8-9,11-12H2,(H,19,20)
YKIOQZBNOCGEOJ-UHFFFAOYSA-N
CSID:8239997, http://www.chemspider.com/Chemical-Structure.8239997.html (accessed 03:02, Mar 30, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.25 (Adapted Stein & Brown method) Melting Pt (deg C): 247.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-015 (Modified Grain method) Subcooled liquid VP: 8.8E-013 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): 588.6 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 813.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Propargyl Alc-hindered-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.384E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -11.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8274 Biowin2 (Non-Linear Model) : 0.5620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0203 (weeks ) Biowin4 (Primary Survey Model) : 3.9035 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3781 Biowin6 (MITI Non-Linear Model): 0.0905 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2246 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): 1.17E-010 Pa (8.8E-013 mm Hg) Log Koa (Koawin est ): 13.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.56E+004 Octanol/air (Koa) model: 24.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.7795 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.138 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.009000 E-17 cm3/molecule-sec Half-Life = 127.333 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 105.6 Log Koc: 2.024 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: 2.48 (estimated) Volatilization from Water: Henry LC: 7.44E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.404E+010 hours (5.85E+008 days) Half-Life from Model Lake : 1.532E+011 hours (6.382E+009 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 0.188 2.27 1000 Water 25.7 360 1000 Soil 74 720 1000 Sediment 0.173 3.24e+003 0 Persistence Time: 487 hr
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