Try beta.chemspider
5-(3-Ethoxy-4-methoxyphenyl)-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one
CCOc1cc(ccc1OC)C2C3=C(CC(CC3=O)(C)C)c4c5ccccc5ccc4N2
InChI=1S/C28H29NO3/c1-5-32-24-14-18(11-13-23(24)31-4)27-26-20(15-28(2,3)16-22(26)30)25-19-9-7-6-8-17(19)10-12-21(25)29-27/h6-14,27,29H,5,15-16H2,1-4H3
BNXKWKMOTCPNTP-UHFFFAOYSA-N
CSID:3032757, http://www.chemspider.com/Chemical-Structure.3032757.html (accessed 08:58, Jun 16, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.42 (Adapted Stein & Brown method) Melting Pt (deg C): 244.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-012 (Modified Grain method) Subcooled liquid VP: 5.18E-010 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): 0.01391 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0003468 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 : 2.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.857E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -11.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3970 Biowin2 (Non-Linear Model) : 0.0660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7686 (months ) Biowin4 (Primary Survey Model) : 3.1011 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0130 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1699 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): 6.91E-008 Pa (5.18E-010 mm Hg) Log Koa (Koawin est ): 18.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.4 Octanol/air (Koa) model: 2.46E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.0983 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.365 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.449E+006 Log Koc: 6.161 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 = 3.962 (BCF = 9171) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 2.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.324E+010 hours (1.802E+009 days) Half-Life from Model Lake : 4.717E+011 hours (1.965E+010 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 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 0.000188 0.229 1000 Water 2.3 1.44e+003 1000 Soil 48.6 2.88e+003 1000 Sediment 49.1 1.3e+004 0 Persistence Time: 5.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight