3-Allyl-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
CC1(C(CC2=C(O1)c3ccccc3C(=O)C2=O)CC=C)C
InChI=1S/C18H18O3/c1-4-7-11-10-14-16(20)15(19)12-8-5-6-9-13(12)17(14)21-18(11,2)3/h4-6,8-9,11H,1,7,10H2,2-3H3
YFQUWLQTHVIBJA-UHFFFAOYSA-N
CSID:114803, http://www.chemspider.com/Chemical-Structure.114803.html (accessed 18:32, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.55 (Adapted Stein & Brown method) Melting Pt (deg C): 157.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-007 (Modified Grain method) Subcooled liquid VP: 6.44E-006 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): 2.406 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.354E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -7.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0818 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3544 (weeks-months) Biowin4 (Primary Survey Model) : 3.2772 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0751 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5714 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): 0.000859 Pa (6.44E-006 mm Hg) Log Koa (Koawin est ): 11.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00349 Octanol/air (Koa) model: 0.157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.112 Mackay model : 0.218 Octanol/air (Koa) model: 0.926 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.5433 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.402 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 69.449989 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 23.762 Min Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 178.5 Log Koc: 2.252 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 = 2.735 (BCF = 543.6) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 1.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.944E+005 hours (3.726E+004 days) Half-Life from Model Lake : 9.757E+006 hours (4.065E+005 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.00541 0.347 1000 Water 12.2 900 1000 Soil 79.5 1.8e+003 1000 Sediment 8.33 8.1e+003 0 Persistence Time: 1.57e+003 hr
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