Try beta.chemspider
8-[4-Oxo-5-(2-penten-1-yl)-2-cyclopenten-1-yl]octanoic acid
CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O
InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)
PMTMAFAPLCGXGK-UHFFFAOYSA-N
CSID:163718, http://www.chemspider.com/Chemical-Structure.163718.html (accessed 01:56, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.61 (Adapted Stein & Brown method) Melting Pt (deg C): 155.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-007 (Modified Grain method) Subcooled liquid VP: 2.61E-006 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): 0.6861 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.786E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -6.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7963 Biowin2 (Non-Linear Model) : 0.7089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1934 (weeks ) Biowin4 (Primary Survey Model) : 4.0583 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6359 Biowin6 (MITI Non-Linear Model): 0.4482 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2524 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): 0.000348 Pa (2.61E-006 mm Hg) Log Koa (Koawin est ): 12.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00862 Octanol/air (Koa) model: 0.524 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.237 Mackay model : 0.408 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.1286 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 136.7285 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.994 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.939 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.137500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.323 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1047 Log Koc: 3.020 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 = 0.750 (BCF = 5.623) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 3.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.828E+005 hours (1.178E+004 days) Half-Life from Model Lake : 3.085E+006 hours (1.286E+005 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.0313 0.983 1000 Water 11 360 1000 Soil 54.9 720 1000 Sediment 34.1 3.24e+003 0 Persistence Time: 868 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight