Try beta.chemspider
[(8-Hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetic acid
CCCCCCc1cc2c(cc1OCC(=O)O)oc(=O)c3c2CCC3
InChI=1S/C20H24O5/c1-2-3-4-5-7-13-10-16-14-8-6-9-15(14)20(23)25-18(16)11-17(13)24-12-19(21)22/h10-11H,2-9,12H2,1H3,(H,21,22)
XZGWETNMPTWLIL-UHFFFAOYSA-N
CSID:1369851, http://www.chemspider.com/Chemical-Structure.1369851.html (accessed 00:01, May 2, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.00 (Adapted Stein & Brown method) Melting Pt (deg C): 218.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-010 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 0.925 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.781E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -8.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1255 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1083 (weeks ) Biowin4 (Primary Survey Model) : 4.2430 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6751 Biowin6 (MITI Non-Linear Model): 0.6174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4327 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): 1.81E-006 Pa (1.36E-008 mm Hg) Log Koa (Koawin est ): 13.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65 Octanol/air (Koa) model: 4.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.2747 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.860 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1496 Log Koc: 3.175 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: 4.98 (estimated) Volatilization from Water: Henry LC: 1.42E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.652E+006 hours (3.188E+005 days) Half-Life from Model Lake : 8.347E+007 hours (3.478E+006 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.00214 0.0254 1000 Water 18.5 360 1000 Soil 61.3 720 1000 Sediment 20.2 3.24e+003 0 Persistence Time: 568 hr
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