Try beta.chemspider
- Double-bond stereo
3-(4-Methoxyphenyl)-1-[(E)-2-(4-methoxyphenyl)vinyl]benzo[f]quinoline
COc1ccc(cc1)/C=C/c2cc(nc3c2c4ccccc4cc3)c5ccc(cc5)OC
InChI=1S/C29H23NO2/c1-31-24-14-8-20(9-15-24)7-10-23-19-28(22-11-16-25(32-2)17-12-22)30-27-18-13-21-5-3-4-6-26(21)29(23)27/h3-19H,1-2H3/b10-7+
JZMYWOVASWYEJK-JXMROGBWSA-N
CSID:1698805, http://www.chemspider.com/Chemical-Structure.1698805.html (accessed 21:05, May 21, 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) = 7.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.20 (Adapted Stein & Brown method) Melting Pt (deg C): 254.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-013 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 4.235e-005 log Kow used: 7.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00024106 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-013 atm-m3/mole Group Method: 5.11E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.383E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.78 (KowWin est) Log Kaw used: -10.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.550 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8126 Biowin2 (Non-Linear Model) : 0.8287 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1603 (months ) Biowin4 (Primary Survey Model) : 3.3996 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0030 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5455 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): 1.77E-008 Pa (1.33E-010 mm Hg) Log Koa (Koawin est ): 18.550 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 169 Octanol/air (Koa) model: 8.71E+005 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 = 103.0651 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 110.6651 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.245 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.160 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 5.122E+007 Log Koc: 7.709 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 = 3.747 (BCF = 5590) log Kow used: 7.78 (estimated) Volatilization from Water: Henry LC: 5.11E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.341E+007 hours (9.755E+005 days) Half-Life from Model Lake : 2.554E+008 hours (1.064E+007 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.011 1.16 1000 Water 1.41 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 67.9 1.3e+004 0 Persistence Time: 4.74e+003 hr
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