1-[2-(2,4-Dichlorophenyl)pentyl]-1H-1,2,4-triazole
CCCC(Cn1cncn1)c2ccc(cc2Cl)Cl
InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3
WKBPZYKAUNRMKP-UHFFFAOYSA-N
CSID:82796, http://www.chemspider.com/Chemical-Structure.82796.html (accessed 16:20, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.64 (Adapted Stein & Brown method) Melting Pt (deg C): 132.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-005 (Modified Grain method) MP (exp database): 58.5 deg C VP (exp database): 2.78E-06 mm Hg at 25 deg C Subcooled liquid VP: 5.96E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.547 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 73 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5211 mg/L Wat Sol (Exper. database match) = 73.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-006 atm-m3/mole Group Method: Incomplete Exper Database: 1.42E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.702E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -6.236 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3021 Biowin2 (Non-Linear Model) : 0.0112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0831 (months ) Biowin4 (Primary Survey Model) : 3.0385 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0590 Biowin6 (MITI Non-Linear Model): 0.0190 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5286 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): 0.000795 Pa (5.96E-006 mm Hg) Log Koa (Koawin est ): 10.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00378 Octanol/air (Koa) model: 0.0198 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.12 Mackay model : 0.232 Octanol/air (Koa) model: 0.613 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.0741 E-12 cm3/molecule-sec Half-Life = 1.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.897 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.782E+005 Log Koc: 5.251 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 = 2.899 (BCF = 791.6) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 1.42E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 6.951E+004 hours (2896 days) Half-Life from Model Lake : 7.584E+005 hours (3.16E+004 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 0.0536 31.8 1000 Water 7.63 1.44e+003 1000 Soil 81.2 2.88e+003 1000 Sediment 11.1 1.3e+004 0 Persistence Time: 3e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight