Try beta.chemspider
1,6,6-Trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione
Cc1coc-2c1C(=O)C(=O)c3c2ccc4c3CCCC4(C)C
InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
HYXITZLLTYIPOF-UHFFFAOYSA-N
CSID:144362, http://www.chemspider.com/Chemical-Structure.144362.html (accessed 19:34, Apr 29, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.24 (Adapted Stein & Brown method) Melting Pt (deg C): 178.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-008 (Modified Grain method) Subcooled liquid VP: 1.9E-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): 0.2327 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7631 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 : 3.38E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.089E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -6.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.430 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1308 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2530 (weeks-months) Biowin4 (Primary Survey Model) : 3.1913 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0869 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6203 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): 0.000253 Pa (1.9E-006 mm Hg) Log Koa (Koawin est ): 12.430 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0118 Octanol/air (Koa) model: 0.661 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.3 Mackay model : 0.486 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.0170 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.106 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec Half-Life = 0.354 Days (at 7E11 mol/cm3) Half-Life = 8.495 Hrs Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 208.9 Log Koc: 2.320 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 = 3.587 (BCF = 3868) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 3.38E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.972E+005 hours (1.238E+004 days) Half-Life from Model Lake : 3.242E+006 hours (1.351E+005 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.0156 1.76 1000 Water 5.69 900 1000 Soil 52.8 1.8e+003 1000 Sediment 41.5 8.1e+003 0 Persistence Time: 2.43e+003 hr
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