Try beta.chemspider
2-{[(2,4-Difluorophenyl)amino]methylene}-1,3-cyclohexanedione
c1cc(c(cc1F)F)NC=C2C(=O)CCCC2=O
InChI=1S/C13H11F2NO2/c14-8-4-5-11(10(15)6-8)16-7-9-12(17)2-1-3-13(9)18/h4-7,16H,1-3H2
KTBVHEVOVFVEMF-UHFFFAOYSA-N
CSID:2918602, http://www.chemspider.com/Chemical-Structure.2918602.html (accessed 05:40, Aug 6, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.61 (Adapted Stein & Brown method) Melting Pt (deg C): 128.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.12E-006 (Modified Grain method) Subcooled liquid VP: 7.8E-005 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): 1312 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1206.2 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 : 1.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.794E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -10.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2121 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6502 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3594 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1673 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9454 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): 0.0104 Pa (7.8E-005 mm Hg) Log Koa (Koawin est ): 11.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000288 Octanol/air (Koa) model: 0.165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0103 Mackay model : 0.0226 Octanol/air (Koa) model: 0.93 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.6116 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.440 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.17 Log Koc: 1.787 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 = 0.426 (BCF = 2.668) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 1.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.838E+008 hours (3.683E+007 days) Half-Life from Model Lake : 9.642E+009 hours (4.017E+008 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 7.16e-006 4.73 1000 Water 38.3 4.32e+003 1000 Soil 61.6 8.64e+003 1000 Sediment 0.0981 3.89e+004 0 Persistence Time: 2.02e+003 hr
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