2-Isopropyl-8,8-dimethyl-7,8-dihydro-3,4-phenanthrenedione
CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)C=CCC3(C)C
InChI=1S/C19H20O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11H,9H2,1-4H3
FQRLDPKLRMEKLQ-UHFFFAOYSA-N
CSID:2340137, http://www.chemspider.com/Chemical-Structure.2340137.html (accessed 21:52, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.17 (Adapted Stein & Brown method) Melting Pt (deg C): 153.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-007 (Modified Grain method) Subcooled liquid VP: 7.79E-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): 0.08302 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.057865 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.97E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.675E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -6.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.677 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4301 Biowin2 (Non-Linear Model) : 0.0632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3675 (weeks-months) Biowin4 (Primary Survey Model) : 3.2898 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0486 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5137 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): 0.00104 Pa (7.79E-006 mm Hg) Log Koa (Koawin est ): 12.677 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00289 Octanol/air (Koa) model: 1.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0945 Mackay model : 0.188 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.4577 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.388 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.007 Hrs Fraction sorbed to airborne particulates (phi): 0.141 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2807 Log Koc: 3.448 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 = 4.064 (BCF = 1.158e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 7.97E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.23E+005 hours (5125 days) Half-Life from Model Lake : 1.342E+006 hours (5.592E+004 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 0.00958 0.739 1000 Water 3.21 900 1000 Soil 36.8 1.8e+003 1000 Sediment 60 8.1e+003 0 Persistence Time: 2.84e+003 hr
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