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Propyl 2-[(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoate
CCCOC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1C)CCC3
InChI=1S/C19H22O5/c1-4-10-22-18(20)12(3)23-16-9-8-14-13-6-5-7-15(13)19(21)24-17(14)11(16)2/h8-9,12H,4-7,10H2,1-3H3
XLXMMOHCOIXAFI-UHFFFAOYSA-N
CSID:2071267, http://www.chemspider.com/Chemical-Structure.2071267.html (accessed 02:28, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.74 (Adapted Stein & Brown method) Melting Pt (deg C): 170.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-008 (Modified Grain method) Subcooled liquid VP: 5.28E-007 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): 2.052 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.99559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.495E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -5.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1252 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6165 (weeks-months) Biowin4 (Primary Survey Model) : 3.8376 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7780 Biowin6 (MITI Non-Linear Model): 0.7787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1621 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.04E-005 Pa (5.28E-007 mm Hg) Log Koa (Koawin est ): 10.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0426 Octanol/air (Koa) model: 0.00379 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.606 Mackay model : 0.773 Octanol/air (Koa) model: 0.233 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.0608 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.885 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): 0.69 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2055 Log Koc: 3.313 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 = 2.544 (BCF = 349.7) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 2.57E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.141E+004 hours (1725 days) Half-Life from Model Lake : 4.519E+005 hours (1.883E+004 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.00109 0.0255 1000 Water 16.5 900 1000 Soil 77.1 1.8e+003 1000 Sediment 6.36 8.1e+003 0 Persistence Time: 1.12e+003 hr
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