Phenyl(1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinolin-7-yl)methanone
CN1CCc2cc(c(c3c2c1c(c4c3cc(c(c4)OC)OC)C(=O)c5ccccc5)OC)OC
InChI=1S/C28H27NO5/c1-29-12-11-17-13-22(33-4)28(34-5)24-18-14-20(31-2)21(32-3)15-19(18)25(26(29)23(17)24)27(30)16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3
MYSNZENUPZGNLK-UHFFFAOYSA-N
CSID:5883850, http://www.chemspider.com/Chemical-Structure.5883850.html (accessed 12:33, Mar 20, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.03 (Adapted Stein & Brown method) Melting Pt (deg C): 256.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-013 (Modified Grain method) Subcooled liquid VP: 9.94E-011 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): 0.000511 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040502 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.440E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -13.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0417 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6255 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1223 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1966 Biowin6 (MITI Non-Linear Model): 0.0144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1035 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): 1.33E-008 Pa (9.94E-011 mm Hg) Log Koa (Koawin est ): 19.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 226 Octanol/air (Koa) model: 5.56E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.1935 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.588 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.279E+006 Log Koc: 6.631 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 = 3.245 (BCF = 1759) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 1.75E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.156E+011 hours (2.982E+010 days) Half-Life from Model Lake : 7.807E+012 hours (3.253E+011 days) Removal In Wastewater Treatment: Total removal: 92.87 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.10 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 2.73e-005 1.18 1000 Water 0.992 4.32e+003 1000 Soil 57.9 8.64e+003 1000 Sediment 41.1 3.89e+004 0 Persistence Time: 1.36e+004 hr
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