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Benzyl [(6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetate
c1ccc(cc1)COC(=O)COc2ccc3c(c2)oc(=O)c4c3CCCC4
InChI=1S/C22H20O5/c23-21(26-13-15-6-2-1-3-7-15)14-25-16-10-11-18-17-8-4-5-9-19(17)22(24)27-20(18)12-16/h1-3,6-7,10-12H,4-5,8-9,13-14H2
QVUXQIVXBXGYJJ-UHFFFAOYSA-N
CSID:3450342, http://www.chemspider.com/Chemical-Structure.3450342.html (accessed 09:35, May 22, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.15 (Adapted Stein & Brown method) Melting Pt (deg C): 209.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-010 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 0.3981 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1538 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.553E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -7.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1824 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6382 (weeks-months) Biowin4 (Primary Survey Model) : 3.8619 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6491 Biowin6 (MITI Non-Linear Model): 0.6066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3511 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): 2.56E-006 Pa (1.92E-008 mm Hg) Log Koa (Koawin est ): 12.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17 Octanol/air (Koa) model: 0.362 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.5801 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.768 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.416E+004 Log Koc: 4.383 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 = 3.001 (BCF = 1002) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 1.07E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.045E+006 hours (4.352E+004 days) Half-Life from Model Lake : 1.14E+007 hours (4.748E+005 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.0101 0.285 1000 Water 13.1 900 1000 Soil 67 1.8e+003 1000 Sediment 19.8 8.1e+003 0 Persistence Time: 1.32e+003 hr
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