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(7-Formylcyclopenta[c]pyran-4-yl)methyl acetate
CC(=O)OCc1cocc-2c(ccc12)C=O
InChI=1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3
QIUOVIRIFZOCLL-UHFFFAOYSA-N
CSID:140536, http://www.chemspider.com/Chemical-Structure.140536.html (accessed 02:49, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.85 (Adapted Stein & Brown method) Melting Pt (deg C): 101.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.36E-005 (Modified Grain method) Subcooled liquid VP: 0.000464 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): 1124 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58833 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.136E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -5.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7551 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8708 (weeks ) Biowin4 (Primary Survey Model) : 3.9488 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8941 Biowin6 (MITI Non-Linear Model): 0.8667 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5256 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): 0.0619 Pa (0.000464 mm Hg) Log Koa (Koawin est ): 7.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.85E-005 Octanol/air (Koa) model: 1.03E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00175 Mackay model : 0.00386 Octanol/air (Koa) model: 0.00082 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.9900 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.975500 E-17 cm3/molecule-sec Half-Life = 0.580 Days (at 7E11 mol/cm3) Half-Life = 13.923 Hrs Fraction sorbed to airborne particulates (phi): 0.00281 (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]: Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec Kb Half-Life at pH 8: 23.141 days Kb Half-Life at pH 7: 231.410 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.649 (BCF = 4.452) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 3.29E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.629E+004 hours (1095 days) Half-Life from Model Lake : 2.869E+005 hours (1.195E+004 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.105 1.04 1000 Water 33.4 360 1000 Soil 66.4 720 1000 Sediment 0.0935 3.24e+003 0 Persistence Time: 430 hr
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