Try beta.chemspider
- Double-bond stereo
2-[2-(2,4,6-Cycloheptatrien-1-yl)-1-benzothiophen-3-yl]-5-[(E)-2-phenylvinyl]furan
o2c(\C=C\c1ccccc1)ccc2c3c5ccccc5sc3C\4/C=C\C=C/C=C/4
InChI=1S/C27H20OS/c1-2-7-13-21(12-6-1)27-26(23-14-8-9-15-25(23)29-27)24-19-18-22(28-24)17-16-20-10-4-3-5-11-20/h1-19,21H/b17-16+
AFALAECCMNZHSO-WUKNDPDISA-N
CSID:9660996, http://www.chemspider.com/Chemical-Structure.9660996.html (accessed 04:48, Jul 6, 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) = 9.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.15 (Adapted Stein & Brown method) Melting Pt (deg C): 233.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-011 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 3.763e-005 log Kow used: 9.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0376e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.05E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.620E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.32 (KowWin est) Log Kaw used: -4.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.927 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7434 Biowin2 (Non-Linear Model) : 0.4529 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2789 (weeks-months) Biowin4 (Primary Survey Model) : 3.2178 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3254 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6650 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): 2.75E-007 Pa (2.06E-009 mm Hg) Log Koa (Koawin est ): 13.927 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.9 Octanol/air (Koa) model: 20.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 351.4314 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 359.0314 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.914 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.450 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 19.002499 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 31.602499 E-17 cm3/molecule-sec [Trans-] Half-Life = 86.843 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 52.219 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 1.865E+008 Log Koc: 8.271 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 = 1.636 (BCF = 43.21) log Kow used: 9.32 (estimated) Volatilization from Water: Henry LC: 6.05E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1919 hours (79.97 days) Half-Life from Model Lake : 2.11E+004 hours (879.3 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00729 0.486 1000 Water 1.9 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.12e+003 hr
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