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- Double-bond stereo
(2Z,6Z)-2-(3,4-Dichlorobenzylidene)-6-(4-hydroxybenzylidene)cyclohexanone
c1cc(ccc1/C=C\2/CCC/C(=C/c3ccc(c(c3)Cl)Cl)/C2=O)O
InChI=1S/C20H16Cl2O2/c21-18-9-6-14(12-19(18)22)11-16-3-1-2-15(20(16)24)10-13-4-7-17(23)8-5-13/h4-12,23H,1-3H2/b15-10-,16-11-
IMLOAMSUXFEQKT-XCMCHEKJSA-N
CSID:4741641, http://www.chemspider.com/Chemical-Structure.4741641.html (accessed 06:28, Jun 18, 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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.07 (Adapted Stein & Brown method) Melting Pt (deg C): 203.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-010 (Modified Grain method) Subcooled liquid VP: 1.25E-008 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): 0.08567 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.994E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -10.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.332 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3343 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0260 (months ) Biowin4 (Primary Survey Model) : 3.0162 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0332 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4547 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): 1.67E-006 Pa (1.25E-008 mm Hg) Log Koa (Koawin est ): 16.332 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8 Octanol/air (Koa) model: 5.27E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.3901 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.332 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.189E+005 Log Koc: 5.504 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 = 4.154 (BCF = 1.425e+004) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 2.27E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.889E+008 hours (2.037E+007 days) Half-Life from Model Lake : 5.333E+009 hours (2.222E+008 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.31 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 0.000495 0.731 1000 Water 1.86 1.44e+003 1000 Soil 45.8 2.88e+003 1000 Sediment 52.3 1.3e+004 0 Persistence Time: 5.53e+003 hr
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