Try beta.chemspider
5-(4-Ethoxyphenyl)-3,3-dimethyl-3,4,5,6-tetrahydrobenzo[a]phenanthridin-1(2H)-one
CCOc1ccc(cc1)C2C3=C(c4c5ccccc5ccc4N2)C(=O)CC(C3)(C)C
InChI=1S/C27H27NO2/c1-4-30-19-12-9-18(10-13-19)26-21-15-27(2,3)16-23(29)25(21)24-20-8-6-5-7-17(20)11-14-22(24)28-26/h5-14,26,28H,4,15-16H2,1-3H3
BMATVWGIWQAWLK-UHFFFAOYSA-N
CSID:2372178, http://www.chemspider.com/Chemical-Structure.2372178.html (accessed 04:38, Apr 26, 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) = 6.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.77 (Adapted Stein & Brown method) Melting Pt (deg C): 233.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-011 (Modified Grain method) Subcooled liquid VP: 2.11E-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): 0.00908 log Kow used: 6.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00068524 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 : 4.73E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.970E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.49 (KowWin est) Log Kaw used: -10.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.204 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2794 Biowin2 (Non-Linear Model) : 0.0113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8930 (months ) Biowin4 (Primary Survey Model) : 3.0673 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0851 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3638 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): 2.81E-007 Pa (2.11E-009 mm Hg) Log Koa (Koawin est ): 17.204 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.7 Octanol/air (Koa) model: 3.93E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.0154 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.208 Min 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.995E+006 Log Koc: 6.300 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 = 4.298 (BCF = 1.986e+004) log Kow used: 6.49 (estimated) Volatilization from Water: Henry LC: 4.73E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.468E+009 hours (1.028E+008 days) Half-Life from Model Lake : 2.692E+010 hours (1.122E+009 days) Removal In Wastewater Treatment: Total removal: 93.42 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.65 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 0.000563 0.233 1000 Water 1.68 1.44e+003 1000 Soil 42.3 2.88e+003 1000 Sediment 56 1.3e+004 0 Persistence Time: 5.41e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight