Try beta.chemspider
- Double-bond stereo
(2E)-1,3-Diphenyl-2-propen-1-one
c1ccc(cc1)/C=C/C(=O)c2ccccc2
InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
DQFBYFPFKXHELB-VAWYXSNFSA-N
CSID:553346, http://www.chemspider.com/Chemical-Structure.553346.html (accessed 16:53, May 21, 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) = 3.66 Log Kow (Exper. database match) = 3.08 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.05 (Adapted Stein & Brown method) Melting Pt (deg C): 81.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.72E-005 (Modified Grain method) MP (exp database): 59 deg C BP (exp database): 346.5 deg C Subcooled liquid VP: 0.00016 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): 92.93 log Kow used: 3.08 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.145 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 : 2.32E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.276E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (exp database) Log Kaw used: -5.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9114 Biowin2 (Non-Linear Model) : 0.9607 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7605 (weeks ) Biowin4 (Primary Survey Model) : 3.5348 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3049 Biowin6 (MITI Non-Linear Model): 0.1987 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2208 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): 0.0213 Pa (0.00016 mm Hg) Log Koa (Koawin est ): 8.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000141 Octanol/air (Koa) model: 3.11E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00505 Mackay model : 0.0111 Octanol/air (Koa) model: 0.00248 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.3506 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 26.0106 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.497 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.935 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00809 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3590 Log Koc: 3.555 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 = 0.832 (BCF = 6.786) log Kow used: 3.08 (expkow database) Volatilization from Water: Henry LC: 2.32E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3643 hours (151.8 days) Half-Life from Model Lake : 3.987E+004 hours (1661 days) Removal In Wastewater Treatment: Total removal: 6.44 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.61 7.74 1000 Water 23.9 360 1000 Soil 75 720 1000 Sediment 0.465 3.24e+003 0 Persistence Time: 493 hr
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