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1-(3,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
C1=CC(=C(C=C1C(=O)CN2C=NC=N2)Cl)Cl
InChI=1S/C10H7Cl2N3O/c11-8-2-1-7(3-9(8)12)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2
MJUYTIHZMMPVBY-UHFFFAOYSA-N
CSID:8213582, http://www.chemspider.com/Chemical-Structure.8213582.html (accessed 17:07, May 16, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.49 (Adapted Stein & Brown method) Melting Pt (deg C): 136.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.42E-006 (Modified Grain method) Subcooled liquid VP: 9.78E-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): 505.8 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2664.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.943E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -7.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2676 Biowin2 (Non-Linear Model) : 0.0060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1976 (months ) Biowin4 (Primary Survey Model) : 3.1254 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1709 Biowin6 (MITI Non-Linear Model): 0.0310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8115 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): 0.013 Pa (9.78E-005 mm Hg) Log Koa (Koawin est ): 8.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00023 Octanol/air (Koa) model: 0.00021 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00824 Mackay model : 0.0181 Octanol/air (Koa) model: 0.0165 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1656 E-12 cm3/molecule-sec Half-Life = 9.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 110.119 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2826 Log Koc: 3.451 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 = -0.065 (BCF = 0.8613) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 2.38E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.937E+005 hours (1.64E+004 days) Half-Life from Model Lake : 4.295E+006 hours (1.789E+005 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.018 220 1000 Water 25 1.44e+003 1000 Soil 74.9 2.88e+003 1000 Sediment 0.0901 1.3e+004 0 Persistence Time: 1.81e+003 hr
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