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3-(11-Dodecen-1-ylidene)-5-(hydroxymethyl)dihydro-2(3H)-furanone
C=CCCCCCCCCCC=C1CC(OC1=O)CO
InChI=1S/C17H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(14-18)20-17(15)19/h2,12,16,18H,1,3-11,13-14H2
XOPQVUWGWFRPQD-UHFFFAOYSA-N
CSID:110799, http://www.chemspider.com/Chemical-Structure.110799.html (accessed 05:37, Apr 27, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.76 (Adapted Stein & Brown method) Melting Pt (deg C): 133.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.81E-009 (Modified Grain method) Subcooled liquid VP: 5.94E-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): 12.23 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1797 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.16E-008 atm-m3/mole Group Method: 1.23E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.451E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -5.599 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9470 Biowin2 (Non-Linear Model) : 0.9856 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8797 (weeks ) Biowin4 (Primary Survey Model) : 3.8016 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9339 Biowin6 (MITI Non-Linear Model): 0.9166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0259 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): 7.92E-006 Pa (5.94E-008 mm Hg) Log Koa (Koawin est ): 9.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.379 Octanol/air (Koa) model: 0.00169 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 0.119 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.8056 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.671 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 982.7 Log Koc: 2.992 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 = 1.569 (BCF = 37.03) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 1.23E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.971E+004 hours (3321 days) Half-Life from Model Lake : 8.697E+005 hours (3.624E+004 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.138 1.64 1000 Water 22.2 360 1000 Soil 72.9 720 1000 Sediment 4.77 3.24e+003 0 Persistence Time: 510 hr
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