Try beta.chemspider
- Double-bond stereo
(1E)-1,5-Diphenyl-3-(phenylethynyl)-1-penten-4-yn-3-ol
c1ccc(cc1)/C=C/C(C#Cc2ccccc2)(C#Cc3ccccc3)O
InChI=1S/C25H18O/c26-25(19-16-22-10-4-1-5-11-22,20-17-23-12-6-2-7-13-23)21-18-24-14-8-3-9-15-24/h1-16,19,26H/b19-16+
JJQDIWJXVDJXRH-KNTRCKAVSA-N
CSID:4750560, http://www.chemspider.com/Chemical-Structure.4750560.html (accessed 03:25, May 15, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.10 (Adapted Stein & Brown method) Melting Pt (deg C): 202.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-011 (Modified Grain method) Subcooled liquid VP: 8.07E-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): 0.3502 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045709 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.344E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -9.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.806 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7887 Biowin2 (Non-Linear Model) : 0.8737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3141 (weeks-months) Biowin4 (Primary Survey Model) : 3.2265 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0795 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4221 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): 1.08E-007 Pa (8.07E-010 mm Hg) Log Koa (Koawin est ): 14.806 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.9 Octanol/air (Koa) model: 157 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 = 114.4132 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 122.0132 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.122 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.052 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.122000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.172000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.021 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 12.663 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.507E+005 Log Koc: 5.875 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 = 3.674 (BCF = 4723) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 1.83E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.851E+007 hours (2.438E+006 days) Half-Life from Model Lake : 6.383E+008 hours (2.659E+007 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.0307 2.06 1000 Water 5.45 900 1000 Soil 46.1 1.8e+003 1000 Sediment 48.5 8.1e+003 0 Persistence Time: 2.32e+003 hr
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