3-Hexyl-4-methyl-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-2-one
CCCCCCc1c(c2cc3c(cc2oc1=O)oc4c3CCCC4)C
InChI=1S/C22H26O3/c1-3-4-5-6-9-15-14(2)17-12-18-16-10-7-8-11-19(16)24-21(18)13-20(17)25-22(15)23/h12-13H,3-11H2,1-2H3
XWFPOBFXUZHIPX-UHFFFAOYSA-N
CSID:1384071, http://www.chemspider.com/Chemical-Structure.1384071.html (accessed 21:47, Mar 28, 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) = 7.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.92 (Adapted Stein & Brown method) Melting Pt (deg C): 196.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-009 (Modified Grain method) Subcooled liquid VP: 8.31E-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): 0.002479 log Kow used: 7.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002689 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.49E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.317E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.57 (KowWin est) Log Kaw used: -3.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9784 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7401 (weeks-months) Biowin4 (Primary Survey Model) : 3.7204 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2414 Biowin6 (MITI Non-Linear Model): 0.1045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0134 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): 1.11E-005 Pa (8.31E-008 mm Hg) Log Koa (Koawin est ): 11.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.271 Octanol/air (Koa) model: 0.0344 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.907 Mackay model : 0.956 Octanol/air (Koa) model: 0.733 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.8631 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.898 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): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.222E+005 Log Koc: 5.794 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 = 4.025 (BCF = 1.059e+004) log Kow used: 7.57 (estimated) Volatilization from Water: Henry LC: 6.49E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 167.8 hours (6.993 days) Half-Life from Model Lake : 1985 hours (82.72 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00407 0.264 1000 Water 1.97 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.08e+003 hr
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