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- Double-bond stereo
(2E)-1-Phenyl-2-buten-1-one
C/C=C/C(=O)c1ccccc1
InChI=1S/C10H10O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-8H,1H3/b6-2+
FUJZJBCWPIOHHN-QHHAFSJGSA-N
CSID:202113, http://www.chemspider.com/Chemical-Structure.202113.html (accessed 13:31, Apr 25, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 234.42 (Adapted Stein & Brown method) Melting Pt (deg C): 11.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0621 (Mean VP of Antoine & Grain methods) MP (exp database): 20.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 648.9 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1395.6 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 : 8.11E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.841E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -3.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8129 Biowin2 (Non-Linear Model) : 0.9071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8756 (weeks ) Biowin4 (Primary Survey Model) : 3.6195 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4488 Biowin6 (MITI Non-Linear Model): 0.4541 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0414 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): 7.85 Pa (0.0589 mm Hg) Log Koa (Koawin est ): 5.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.82E-007 Octanol/air (Koa) model: 2.04E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.38E-005 Mackay model : 3.06E-005 Octanol/air (Koa) model: 1.63E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.6535 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 24.3135 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.928 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.279 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 2.22E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 164.6 Log Koc: 2.217 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 = 0.339 (BCF = 2.185) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 8.11E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 88.52 hours (3.688 days) Half-Life from Model Lake : 1067 hours (44.46 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.83 percent Total to Air: 0.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.962 9.52 1000 Water 27.5 360 1000 Soil 71.4 720 1000 Sediment 0.174 3.24e+003 0 Persistence Time: 437 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 234.42 (Adapted Stein & Brown method) Melting Pt (deg C): 11.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0621 (Mean VP of Antoine & Grain methods) MP (exp database): 20.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 648.9 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1395.6 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 : 8.11E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.841E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -3.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8129 Biowin2 (Non-Linear Model) : 0.9071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8756 (weeks ) Biowin4 (Primary Survey Model) : 3.6195 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4488 Biowin6 (MITI Non-Linear Model): 0.4541 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0414 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): 7.85 Pa (0.0589 mm Hg) Log Koa (Koawin est ): 5.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.82E-007 Octanol/air (Koa) model: 2.04E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.38E-005 Mackay model : 3.06E-005 Octanol/air (Koa) model: 1.63E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.6535 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 24.3135 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.928 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.279 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 2.22E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 164.6 Log Koc: 2.217 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 = 0.339 (BCF = 2.185) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 8.11E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 88.52 hours (3.688 days) Half-Life from Model Lake : 1067 hours (44.46 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.83 percent Total to Air: 0.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.962 9.52 1000 Water 27.5 360 1000 Soil 71.4 720 1000 Sediment 0.174 3.24e+003 0 Persistence Time: 437 hr
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