- 1 of 1 defined stereocentres
(8S)-8-(4-Methoxyphenyl)-11,11-dimethyl-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-one
CC1(CC2=C([C@@H](Nc3c2c4cccnc4cc3)c5ccc(cc5)OC)C(=O)C1)C
InChI=1S/C25H24N2O2/c1-25(2)13-18-22-17-5-4-12-26-19(17)10-11-20(22)27-24(23(18)21(28)14-25)15-6-8-16(29-3)9-7-15/h4-12,24,27H,13-14H2,1-3H3/t24-/m0/s1
XCPDYISMPLCKGJ-DEOSSOPVSA-N
CSID:970722, http://www.chemspider.com/Chemical-Structure.970722.html (accessed 04:07, Apr 20, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.60 (Adapted Stein & Brown method) Melting Pt (deg C): 230.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-011 (Modified Grain method) Subcooled liquid VP: 3.03E-009 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): 0.216 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.427E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -13.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.690 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2856 Biowin2 (Non-Linear Model) : 0.0136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9218 (months ) Biowin4 (Primary Survey Model) : 3.0861 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1039 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2944 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): 4.04E-007 Pa (3.03E-009 mm Hg) Log Koa (Koawin est ): 18.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43 Octanol/air (Koa) model: 1.2E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.3857 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.082E+006 Log Koc: 6.034 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 = 3.130 (BCF = 1348) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 4.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.464E+012 hours (1.026E+011 days) Half-Life from Model Lake : 2.688E+013 hours (1.12E+012 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 8.19e-007 0.247 1000 Water 6.27 1.44e+003 1000 Soil 75.8 2.88e+003 1000 Sediment 17.9 1.3e+004 0 Persistence Time: 3.47e+003 hr
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