- Charge
- Double-bond stereo
4-[(E)-2-Phenylvinyl]pyrylium
[o+]2ccc(\C=C\c1ccccc1)cc2
InChI=1S/C13H11O/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-11H/q+1/b7-6+
KYCCAXSLYMYTKT-VOTSOKGWSA-N
CSID:8929803, http://www.chemspider.com/Chemical-Structure.8929803.html (accessed 10:31, Apr 20, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.06 (Adapted Stein & Brown method) Melting Pt (deg C): 28.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00975 (Modified Grain method) Subcooled liquid VP: 0.0105 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): 27.04 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7741 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.693E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7884 Biowin2 (Non-Linear Model) : 0.9008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8163 (weeks ) Biowin4 (Primary Survey Model) : 3.5883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2515 Biowin6 (MITI Non-Linear Model): 0.1043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2489 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): 1.4 Pa (0.0105 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.74E-005 Mackay model : 0.000171 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.9882 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.679 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 65.279999 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.279 Min Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.083E+004 Log Koc: 4.319 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 = 2.269 (BCF = 185.8) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 8.69E-005 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 10.5 hours Half-Life from Model Lake : 228 hours (9.501 days) Removal In Wastewater Treatment: Total removal: 26.96 percent Total biodegradation: 0.26 percent Total sludge adsorption: 23.41 percent Total to Air: 3.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0411 0.322 1000 Water 20.9 360 1000 Soil 77.1 720 1000 Sediment 1.97 3.24e+003 0 Persistence Time: 445 hr
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