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5-Phenyl-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione
c1ccc(cc1)C2CC(=O)CC(=O)C2n3cncn3
InChI=1S/C14H13N3O2/c18-11-6-12(10-4-2-1-3-5-10)14(13(19)7-11)17-9-15-8-16-17/h1-5,8-9,12,14H,6-7H2
HHERVNGKLVPCLC-UHFFFAOYSA-N
CSID:2044682, http://www.chemspider.com/Chemical-Structure.2044682.html (accessed 01:12, Jul 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.11 (Adapted Stein & Brown method) Melting Pt (deg C): 170.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-007 (Modified Grain method) Subcooled liquid VP: 4.99E-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): 3448 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54871 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.539E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -10.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8224 Biowin2 (Non-Linear Model) : 0.7014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5372 (weeks-months) Biowin4 (Primary Survey Model) : 3.3714 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2878 Biowin6 (MITI Non-Linear Model): 0.1506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6795 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): 0.000665 Pa (4.99E-006 mm Hg) Log Koa (Koawin est ): 11.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00451 Octanol/air (Koa) model: 0.0767 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.14 Mackay model : 0.265 Octanol/air (Koa) model: 0.86 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.4100 E-12 cm3/molecule-sec Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.431 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1118 Log Koc: 3.049 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 = 0.500 (BCF = 3.162) log Kow used: 0.95 (estimated) Volatilization from Water: Henry LC: 6.97E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.342E+009 hours (5.592E+007 days) Half-Life from Model Lake : 1.464E+010 hours (6.101E+008 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.1e-005 6.86 1000 Water 41.2 900 1000 Soil 58.7 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.05e+003 hr
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