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4-(Chloromethylene)-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one
CC(C)(C)C1=CC(=CCl)C=C(C1=O)C(C)(C)C
InChI=1S/C15H21ClO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9H,1-6H3
BYHNERCEEAXCJJ-UHFFFAOYSA-N
CSID:9995743, http://www.chemspider.com/Chemical-Structure.9995743.html (accessed 02:20, Jul 2, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.31 (Adapted Stein & Brown method) Melting Pt (deg C): 91.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000464 (Modified Grain method) Subcooled liquid VP: 0.00202 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): 0.3982 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.80478 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.42E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.876E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -2.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1548 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0206 (months ) Biowin4 (Primary Survey Model) : 3.0533 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2352 Biowin6 (MITI Non-Linear Model): 0.0272 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9369 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): 0.269 Pa (0.00202 mm Hg) Log Koa (Koawin est ): 8.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E-005 Octanol/air (Koa) model: 2.65E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000402 Mackay model : 0.00089 Octanol/air (Koa) model: 0.00211 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.6634 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.156 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.000646 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2516 Log Koc: 3.401 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 = 3.590 (BCF = 3894) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 8.42E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 12.68 hours Half-Life from Model Lake : 271.6 hours (11.32 days) Removal In Wastewater Treatment: Total removal: 89.16 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.18 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.115 5.92 1000 Water 4.54 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 44.4 1.3e+004 0 Persistence Time: 2.72e+003 hr
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