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- Double-bond stereo
(2E,5E)-2,5-Bis(4-methylbenzylidene)cyclopentanone
Cc1ccc(cc1)/C=C\2/C(=O)/C(=C/c3ccc(cc3)C)/CC2
InChI=1S/C21H20O/c1-15-3-7-17(8-4-15)13-19-11-12-20(21(19)22)14-18-9-5-16(2)6-10-18/h3-10,13-14H,11-12H2,1-2H3/b19-13+,20-14+
IXIITVGWLWCRQL-IWGRKNQJSA-N
CSID:4452800, http://www.chemspider.com/Chemical-Structure.4452800.html (accessed 20:19, 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) = 6.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.38 (Adapted Stein & Brown method) Melting Pt (deg C): 156.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method) Subcooled liquid VP: 2.96E-006 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): 0.08884 log Kow used: 6.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016226 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 : 3.64E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.681E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (KowWin est) Log Kaw used: -5.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.927 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7264 Biowin2 (Non-Linear Model) : 0.4049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3897 (weeks-months) Biowin4 (Primary Survey Model) : 3.2724 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1724 Biowin6 (MITI Non-Linear Model): 0.0541 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4499 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): 0.000395 Pa (2.96E-006 mm Hg) Log Koa (Koawin est ): 11.927 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0076 Octanol/air (Koa) model: 0.207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.215 Mackay model : 0.378 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.1438 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.779 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.007 Hrs Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.046E+005 Log Koc: 5.019 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 = 3.996 (BCF = 9900) log Kow used: 6.10 (estimated) Volatilization from Water: Henry LC: 3.64E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.732E+004 hours (1138 days) Half-Life from Model Lake : 2.981E+005 hours (1.242E+004 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 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 0.0135 0.785 1000 Water 3.65 900 1000 Soil 35.2 1.8e+003 1000 Sediment 61.2 8.1e+003 0 Persistence Time: 2.6e+003 hr
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