Try beta.chemspider
- 1 of 1 defined stereocentres
(11aS)-7-Hydroxy-1,1,8-trimethyl-11,11a-dihydro-1H-dibenzo[a,d][7]annulene-4,10-dione
Cc1cc2c(cc1O)C=C3[C@@H](CC2=O)C(C=CC3=O)(C)C
InChI=1S/C18H18O3/c1-10-6-12-11(8-16(10)20)7-13-14(9-17(12)21)18(2,3)5-4-15(13)19/h4-8,14,20H,9H2,1-3H3/t14-/m1/s1
GRWDPEAJPRQDMG-CQSZACIVSA-N
CSID:116839, http://www.chemspider.com/Chemical-Structure.116839.html (accessed 14:58, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.10 (Adapted Stein & Brown method) Melting Pt (deg C): 179.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.33E-009 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 84.56 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.984 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.220E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -11.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6133 Biowin2 (Non-Linear Model) : 0.1049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2997 (weeks-months) Biowin4 (Primary Survey Model) : 3.2137 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3490 Biowin6 (MITI Non-Linear Model): 0.0918 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2241 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): 3.95E-005 Pa (2.96E-007 mm Hg) Log Koa (Koawin est ): 14.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.076 Octanol/air (Koa) model: 118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.733 Mackay model : 0.859 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.4872 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.467 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.825000 E-17 cm3/molecule-sec Half-Life = 0.083 Days (at 7E11 mol/cm3) Half-Life = 1.989 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2162 Log Koc: 3.335 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 = 1.024 (BCF = 10.58) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 1.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.026E+009 hours (3.761E+008 days) Half-Life from Model Lake : 9.846E+010 hours (4.103E+009 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 3.78e-006 1.19 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.578 8.1e+003 0 Persistence Time: 1.82e+003 hr
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