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Ethyl [(8-hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate
CCCCCCc1cc2c(cc1OCC(=O)OCC)oc(=O)c3c2CCC3
InChI=1S/C22H28O5/c1-3-5-6-7-9-15-12-18-16-10-8-11-17(16)22(24)27-20(18)13-19(15)26-14-21(23)25-4-2/h12-13H,3-11,14H2,1-2H3
VLQYQSWUVNDLFR-UHFFFAOYSA-N
CSID:1276271, http://www.chemspider.com/Chemical-Structure.1276271.html (accessed 06:29, May 8, 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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.55 (Adapted Stein & Brown method) Melting Pt (deg C): 200.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.77E-010 (Modified Grain method) Subcooled liquid VP: 4.76E-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): 0.05458 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0164 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.02E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.079E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -5.609 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2136 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8219 (weeks ) Biowin4 (Primary Survey Model) : 4.0459 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8040 Biowin6 (MITI Non-Linear Model): 0.8068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3642 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): 6.35E-006 Pa (4.76E-008 mm Hg) Log Koa (Koawin est ): 11.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.473 Octanol/air (Koa) model: 0.0574 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.974 Octanol/air (Koa) model: 0.821 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.9095 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.868 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): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.476E+004 Log Koc: 4.169 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 = 3.735 (BCF = 5429) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 6.02E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.877E+004 hours (782.2 days) Half-Life from Model Lake : 2.049E+005 hours (8539 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.00146 0.0254 1000 Water 9.7 360 1000 Soil 41.4 720 1000 Sediment 48.9 3.24e+003 0 Persistence Time: 838 hr
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