Try beta.chemspider
{5-[(2-Chlorobenzyl)amino]-3-(2-furyl)-1H-1,2,4-triazol-1-yl}(3,4-dimethoxyphenyl)methanone
COc1ccc(cc1OC)C(=O)n2c(nc(n2)c3ccco3)NCc4ccccc4Cl
InChI=1S/C22H19ClN4O4/c1-29-17-10-9-14(12-19(17)30-2)21(28)27-22(24-13-15-6-3-4-7-16(15)23)25-20(26-27)18-8-5-11-31-18/h3-12H,13H2,1-2H3,(H,24,25,26)
JWRJZUNMPDYNCT-UHFFFAOYSA-N
CSID:2738409, http://www.chemspider.com/Chemical-Structure.2738409.html (accessed 05:01, Jun 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.03 (Adapted Stein & Brown method) Melting Pt (deg C): 244.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-012 (Modified Grain method) Subcooled liquid VP: 4.99E-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): 0.08983 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.344E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -13.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3863 Biowin2 (Non-Linear Model) : 0.0660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7715 (months ) Biowin4 (Primary Survey Model) : 3.0951 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3273 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6088 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): 6.65E-008 Pa (4.99E-010 mm Hg) Log Koa (Koawin est ): 18.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45.1 Octanol/air (Koa) model: 3.72E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.4314 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.291 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 : 1.842E+005 Log Koc: 5.265 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 = 3.168 (BCF = 1472) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 1.69E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.258E+011 hours (3.024E+010 days) Half-Life from Model Lake : 7.917E+012 hours (3.299E+011 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 1.91e-005 2.58 1000 Water 6.08 1.44e+003 1000 Soil 74.5 2.88e+003 1000 Sediment 19.4 1.3e+004 0 Persistence Time: 3.52e+003 hr
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