Try beta.chemspider
1-{5-[(4-Chlorobenzyl)amino]-3-(2-furyl)-1H-1,2,4-triazol-1-yl}-2-(2,4-dichlorophenoxy)ethanone
c1cc(oc1)c2nc(n(n2)C(=O)COc3ccc(cc3Cl)Cl)NCc4ccc(cc4)Cl
InChI=1S/C21H15Cl3N4O3/c22-14-5-3-13(4-6-14)11-25-21-26-20(18-2-1-9-30-18)27-28(21)19(29)12-31-17-8-7-15(23)10-16(17)24/h1-10H,11-12H2,(H,25,26,27)
ZKABQVXCFGITQR-UHFFFAOYSA-N
CSID:3178684, http://www.chemspider.com/Chemical-Structure.3178684.html (accessed 14:26, Aug 1, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.77 (Adapted Stein & Brown method) Melting Pt (deg C): 250.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-013 (Modified Grain method) Subcooled liquid VP: 2.2E-010 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): 0.005838 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3558 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.280E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -11.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1290 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3306 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6312 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5772 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4062 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): 2.93E-008 Pa (2.2E-010 mm Hg) Log Koa (Koawin est ): 17.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 102 Octanol/air (Koa) model: 1.97E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.9217 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.477 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.081E+005 Log Koc: 5.850 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 = 4.016 (BCF = 1.039e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 4.11E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.114E+010 hours (1.297E+009 days) Half-Life from Model Lake : 3.397E+011 hours (1.415E+010 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.00028 2.95 1000 Water 1.07 4.32e+003 1000 Soil 58.6 8.64e+003 1000 Sediment 40.3 3.89e+004 0 Persistence Time: 1.33e+004 hr
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