1-{[2-(2,4-Dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole
CCC1COC(O1)(Cn2cncn2)c3ccc(cc3Cl)Cl
InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
DWRKFAJEBUWTQM-UHFFFAOYSA-N
CSID:82776, http://www.chemspider.com/Chemical-Structure.82776.html (accessed 06:56, Apr 18, 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) = 3.64 Log Kow (Exper. database match) = 3.03 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.33 (Adapted Stein & Brown method) Melting Pt (deg C): 167.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-007 (Modified Grain method) Subcooled liquid VP: 6.9E-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): 21.64 log Kow used: 3.03 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.670E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (exp database) Log Kaw used: -7.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6522 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8312 (months ) Biowin4 (Primary Survey Model) : 2.8706 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0088 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4025 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): 0.00092 Pa (6.9E-006 mm Hg) Log Koa (Koawin est ): 10.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00326 Octanol/air (Koa) model: 0.00631 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.105 Mackay model : 0.207 Octanol/air (Koa) model: 0.335 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7860 E-12 cm3/molecule-sec Half-Life = 0.491 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.891 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3017 Log Koc: 3.480 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 = 1.633 (BCF = 42.96) log Kow used: 3.03 (expkow database) Volatilization from Water: Henry LC: 1.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.04E+006 hours (4.333E+004 days) Half-Life from Model Lake : 1.134E+007 hours (4.727E+005 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 0.00582 11.8 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.287 1.3e+004 0 Persistence Time: 2.66e+003 hr
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