Try beta.chemspider
8-Methyl-11-(2-methyl-2-propanyl)-2,3,4,5-tetrahydrocyclohepta[c]furo[3,2-g]chromen-6(1H)-one
Cc1c2c(cc3c1oc(=O)c4c3CCCCC4)c(co2)C(C)(C)C
InChI=1S/C21H24O3/c1-12-18-16(17(11-23-18)21(2,3)4)10-15-13-8-6-5-7-9-14(13)20(22)24-19(12)15/h10-11H,5-9H2,1-4H3
AXVANAFPFOQUFB-UHFFFAOYSA-N
CSID:793453, http://www.chemspider.com/Chemical-Structure.793453.html (accessed 09:33, Apr 24, 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) = 6.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.79 (Adapted Stein & Brown method) Melting Pt (deg C): 184.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.51E-009 (Modified Grain method) Subcooled liquid VP: 2.97E-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): 0.01925 log Kow used: 6.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.035122 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.444E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.63 (KowWin est) Log Kaw used: -3.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6380 Biowin2 (Non-Linear Model) : 0.7917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3355 (weeks-months) Biowin4 (Primary Survey Model) : 3.3867 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3161 Biowin6 (MITI Non-Linear Model): 0.0992 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7277 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): 3.96E-005 Pa (2.97E-007 mm Hg) Log Koa (Koawin est ): 10.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0758 Octanol/air (Koa) model: 0.00524 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.732 Mackay model : 0.858 Octanol/air (Koa) model: 0.295 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.9411 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 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): 0.795 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.535E+005 Log Koc: 5.186 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 = 4.404 (BCF = 2.536e+004) log Kow used: 6.63 (estimated) Volatilization from Water: Henry LC: 4.89E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 217.5 hours (9.062 days) Half-Life from Model Lake : 2524 hours (105.2 days) Removal In Wastewater Treatment: Total removal: 93.59 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.81 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 0.000422 0.0253 1000 Water 2.48 900 1000 Soil 30 1.8e+003 1000 Sediment 67.5 8.1e+003 0 Persistence Time: 2.89e+003 hr
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