Try beta.chemspider
5-(2-Hexyl-1,3-dioxolan-4-yl)-3,4-dihydroxy-2(5H)-furanone
CCCCCCC1OCC(O1)C2C(=C(C(=O)O2)O)O
InChI=1S/C13H20O6/c1-2-3-4-5-6-9-17-7-8(18-9)12-10(14)11(15)13(16)19-12/h8-9,12,14-15H,2-7H2,1H3
LBQNPPCWLKGKDD-UHFFFAOYSA-N
CSID:18001730, http://www.chemspider.com/Chemical-Structure.18001730.html (accessed 18:15, May 17, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.92 (Adapted Stein & Brown method) Melting Pt (deg C): 180.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-011 (Modified Grain method) Subcooled liquid VP: 1.1E-009 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): 195.6 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 258.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.891E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -5.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5233 Biowin2 (Non-Linear Model) : 0.6087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3386 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1923 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8755 Biowin6 (MITI Non-Linear Model): 0.7150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4899 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): 1.47E-007 Pa (1.1E-009 mm Hg) Log Koa (Koawin est ): 8.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.5 Octanol/air (Koa) model: 3.08E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.00246 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.7245 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.841 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.065 (BCF = 11.61) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 3.8E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.543E+004 hours (1059 days) Half-Life from Model Lake : 2.775E+005 hours (1.156E+004 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 0.448 3.19 1000 Water 28.6 208 1000 Soil 70.8 416 1000 Sediment 0.127 1.87e+003 0 Persistence Time: 291 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight