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- Double-bond stereo
(2E,6E)-2-Benzylidene-6-(4-chlorobenzylidene)cyclohexanone
c1ccc(cc1)/C=C/2\CCC/C(=C\c3ccc(cc3)Cl)/C2=O
InChI=1S/C20H17ClO/c21-19-11-9-16(10-12-19)14-18-8-4-7-17(20(18)22)13-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2/b17-13+,18-14+
JVNRKLUOBQCOLV-HBKJEHTGSA-N
CSID:4765647, http://www.chemspider.com/Chemical-Structure.4765647.html (accessed 18:27, 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) = 6.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.54 (Adapted Stein & Brown method) Melting Pt (deg C): 161.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.5E-008 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 0.06233 log Kow used: 6.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018531 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 : 2.94E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.889E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.14 (KowWin est) Log Kaw used: -5.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.060 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5530 Biowin2 (Non-Linear Model) : 0.1145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3097 (weeks-months) Biowin4 (Primary Survey Model) : 3.2195 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0629 Biowin6 (MITI Non-Linear Model): 0.0193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1059 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): 0.000249 Pa (1.87E-006 mm Hg) Log Koa (Koawin est ): 12.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.012 Octanol/air (Koa) model: 0.282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.303 Mackay model : 0.49 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.6634 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.897 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): 0.397 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.191E+005 Log Koc: 5.076 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 = 4.027 (BCF = 1.065e+004) log Kow used: 6.14 (estimated) Volatilization from Water: Henry LC: 2.94E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.5E+004 hours (1458 days) Half-Life from Model Lake : 3.819E+005 hours (1.591E+004 days) Removal In Wastewater Treatment: Total removal: 92.67 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.90 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 0.0133 0.796 1000 Water 3.5 900 1000 Soil 34.8 1.8e+003 1000 Sediment 61.7 8.1e+003 0 Persistence Time: 2.64e+003 hr
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