Try beta.chemspider
- Double-bond stereo
(1E)-1-(3,4-Dichlorophenyl)-4,4-dimethyl-5-(1-piperidinyl)-1-penten-3-one
CC(C)(CN1CCCCC1)C(=O)/C=C/c2ccc(c(c2)Cl)Cl
InChI=1S/C18H23Cl2NO/c1-18(2,13-21-10-4-3-5-11-21)17(22)9-7-14-6-8-15(19)16(20)12-14/h6-9,12H,3-5,10-11,13H2,1-2H3/b9-7+
QLQZYGWABCKINT-VQHVLOKHSA-N
CSID:4797907, http://www.chemspider.com/Chemical-Structure.4797907.html (accessed 21:48, Jun 15, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.87 (Adapted Stein & Brown method) Melting Pt (deg C): 148.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.69E-007 (Modified Grain method) Subcooled liquid VP: 8.38E-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): 2.345 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.69E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.955E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -7.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1617 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5446 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5624 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0015 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9360 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): 0.00112 Pa (8.38E-006 mm Hg) Log Koa (Koawin est ): 12.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00268 Octanol/air (Koa) model: 1.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0884 Mackay model : 0.177 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.6807 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 184.5207 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.722 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.696 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.337E+004 Log Koc: 4.523 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 = 3.347 (BCF = 2223) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 7.69E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.404E+006 hours (5.852E+004 days) Half-Life from Model Lake : 1.532E+007 hours (6.384E+005 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.00103 1.37 1000 Water 2.54 4.32e+003 1000 Soil 75.8 8.64e+003 1000 Sediment 21.6 3.89e+004 0 Persistence Time: 9.63e+003 hr
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