Try beta.chemspider
2-Chloro-3-[(4-chlorophenyl)amino]-2-cyclohexen-1-one
c1cc(ccc1NC2=C(C(=O)CCC2)Cl)Cl
InChI=1S/C12H11Cl2NO/c13-8-4-6-9(7-5-8)15-10-2-1-3-11(16)12(10)14/h4-7,15H,1-3H2
VKZVSZANPILWCX-UHFFFAOYSA-N
CSID:2865324, http://www.chemspider.com/Chemical-Structure.2865324.html (accessed 11:03, May 7, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.70 (Adapted Stein & Brown method) Melting Pt (deg C): 122.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-005 (Modified Grain method) Subcooled liquid VP: 0.000102 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): 41.81 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.58 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 : 1.52E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.867E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -7.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1049 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0959 (months ) Biowin4 (Primary Survey Model) : 3.0816 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0095 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9923 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): 0.0136 Pa (0.000102 mm Hg) Log Koa (Koawin est ): 10.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000221 Octanol/air (Koa) model: 0.00598 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0079 Mackay model : 0.0173 Octanol/air (Koa) model: 0.324 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.4197 E-12 cm3/molecule-sec Half-Life = 0.340 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.085 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.162663 E-17 cm3/molecule-sec Half-Life = 7.045 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 354.8 Log Koc: 2.550 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 = 1.751 (BCF = 56.38) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 1.52E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.165E+005 hours (2.569E+004 days) Half-Life from Model Lake : 6.725E+006 hours (2.802E+005 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 0.00734 7.79 1000 Water 10.2 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.393 1.3e+004 0 Persistence Time: 2.68e+003 hr
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