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- Double-bond stereo
(1E,3Z)-4-Fluoro-1-phenyl-1,3-nonadien-5-one
O=C(C(\F)=C\C=C\c1ccccc1)CCCC
InChI=1S/C15H17FO/c1-2-3-12-15(17)14(16)11-7-10-13-8-5-4-6-9-13/h4-11H,2-3,12H2,1H3/b10-7+,14-11-
WAYXOIZSUKUVMS-KSMSJBKCSA-N
CSID:9217786, http://www.chemspider.com/Chemical-Structure.9217786.html (accessed 22:51, Jul 5, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.35 (Adapted Stein & Brown method) Melting Pt (deg C): 46.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000518 (Modified Grain method) Subcooled liquid VP: 0.000816 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): 5.901 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1473 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.62E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.683E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -3.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8803 Biowin2 (Non-Linear Model) : 0.9478 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9837 (weeks ) Biowin4 (Primary Survey Model) : 3.7643 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3645 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3547 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): 0.109 Pa (0.000816 mm Hg) Log Koa (Koawin est ): 7.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E-005 Octanol/air (Koa) model: 1.94E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000995 Mackay model : 0.0022 Octanol/air (Koa) model: 0.00155 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.4013 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.891 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.888000 E-17 cm3/molecule-sec Half-Life = 0.295 Days (at 7E11 mol/cm3) Half-Life = 7.074 Hrs Fraction sorbed to airborne particulates (phi): 0.0016 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5691 Log Koc: 3.755 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 = 2.636 (BCF = 432.5) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 6.62E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 136.4 hours (5.681 days) Half-Life from Model Lake : 1615 hours (67.3 days) Removal In Wastewater Treatment: Total removal: 47.02 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.38 percent Total to Air: 0.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.306 3.18 1000 Water 22.5 360 1000 Soil 71.2 720 1000 Sediment 5.92 3.24e+003 0 Persistence Time: 486 hr
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