Try beta.chemspider
2,6-Bis(3-phenyl-2-propen-1-ylidene)cyclohexanone
c1ccc(cc1)C=CC=C2CCCC(=CC=Cc3ccccc3)C2=O
InChI=1S/C24H22O/c25-24-22(16-7-14-20-10-3-1-4-11-20)18-9-19-23(24)17-8-15-21-12-5-2-6-13-21/h1-8,10-17H,9,18-19H2
CTQRVSIAFMWYTR-UHFFFAOYSA-N
CSID:231067, http://www.chemspider.com/Chemical-Structure.231067.html (accessed 08:39, Jul 6, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.41 (Adapted Stein & Brown method) Melting Pt (deg C): 180.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.13E-009 (Modified Grain method) Subcooled liquid VP: 2.56E-007 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): 0.00852 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033535 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 : 6.33E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.090E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -5.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8551 Biowin2 (Non-Linear Model) : 0.8203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4993 (weeks-months) Biowin4 (Primary Survey Model) : 3.3643 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0372 Biowin6 (MITI Non-Linear Model): 0.0183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8749 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): 3.41E-005 Pa (2.56E-007 mm Hg) Log Koa (Koawin est ): 12.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0879 Octanol/air (Koa) model: 1.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.76 Mackay model : 0.875 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.3770 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.914 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 126.360001 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.060 Min Fraction sorbed to airborne particulates (phi): 0.818 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.509E+005 Log Koc: 5.930 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 = 4.770 (BCF = 5.89e+004) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 6.33E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.671E+004 hours (696.4 days) Half-Life from Model Lake : 1.825E+005 hours (7603 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.00306 0.195 1000 Water 2.14 900 1000 Soil 28.9 1.8e+003 1000 Sediment 69 8.1e+003 0 Persistence Time: 3.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight