Try beta.chemspider
- Double-bond stereo
8-Phenoxy-4-[(E)-2-phenylvinyl]-2,3-dihydrothieno[3,2-c]quinoline
c1ccc(cc1)/C=C/c2c3c(c4cc(ccc4n2)Oc5ccccc5)SCC3
InChI=1S/C25H19NOS/c1-3-7-18(8-4-1)11-13-23-21-15-16-28-25(21)22-17-20(12-14-24(22)26-23)27-19-9-5-2-6-10-19/h1-14,17H,15-16H2/b13-11+
FPHKEQMADXPAAB-ACCUITESSA-N
CSID:4757121, http://www.chemspider.com/Chemical-Structure.4757121.html (accessed 02:29, Aug 9, 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) = 7.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.50 (Adapted Stein & Brown method) Melting Pt (deg C): 226.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-011 (Modified Grain method) Subcooled liquid VP: 4.6E-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): 0.0009294 log Kow used: 7.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0037466 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.701E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.77 (KowWin est) Log Kaw used: -9.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0087 Biowin2 (Non-Linear Model) : 0.9823 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2672 (weeks-months) Biowin4 (Primary Survey Model) : 3.3157 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1443 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1790 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): 6.13E-007 Pa (4.6E-009 mm Hg) Log Koa (Koawin est ): 17.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.89 Octanol/air (Koa) model: 7.21E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.6039 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 137.2039 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.990 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.935 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.253E+007 Log Koc: 7.353 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 = 3.761 (BCF = 5766) log Kow used: 7.77 (estimated) Volatilization from Water: Henry LC: 4.9E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.334E+008 hours (9.724E+006 days) Half-Life from Model Lake : 2.546E+009 hours (1.061E+008 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00361 1.04 1000 Water 1.69 900 1000 Soil 37.6 1.8e+003 1000 Sediment 60.7 8.1e+003 0 Persistence Time: 3.8e+003 hr
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