Try beta.chemspider
2-Hexyl-3-[(3,4,5-trimethoxybenzyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
CCCCCCc1cc2c(cc1OCc3cc(c(c(c3)OC)OC)OC)oc(=O)c4c2CCCC4
InChI=1S/C29H36O6/c1-5-6-7-8-11-20-16-23-21-12-9-10-13-22(21)29(30)35-25(23)17-24(20)34-18-19-14-26(31-2)28(33-4)27(15-19)32-3/h14-17H,5-13,18H2,1-4H3
JTSXDWIFHSXFHO-UHFFFAOYSA-N
CSID:1403853, http://www.chemspider.com/Chemical-Structure.1403853.html (accessed 16:00, May 19, 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) = 7.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.34 (Adapted Stein & Brown method) Melting Pt (deg C): 258.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-013 (Modified Grain method) Subcooled liquid VP: 8.65E-011 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): 0.0004239 log Kow used: 7.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1907e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.97E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.670E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.44 (KowWin est) Log Kaw used: -8.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3837 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2683 (weeks-months) Biowin4 (Primary Survey Model) : 3.8923 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6067 Biowin6 (MITI Non-Linear Model): 0.3455 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1970 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): 1.15E-008 Pa (8.65E-011 mm Hg) Log Koa (Koawin est ): 16.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 260 Octanol/air (Koa) model: 2.77E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 330.0140 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.336 Min 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.644E+006 Log Koc: 6.937 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 = 4.210 (BCF = 1.624e+004) log Kow used: 7.44 (estimated) Volatilization from Water: Henry LC: 5.97E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.15E+007 hours (8.958E+005 days) Half-Life from Model Lake : 2.345E+008 hours (9.773E+006 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.000392 0.025 1000 Water 2 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.06e+003 hr
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