Try beta.chemspider
N-(2,5-Dimethylphenyl)-2-({4-phenyl-5-[(4-propylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CCCc1ccc(cc1)OCc2nnc(n2c3ccccc3)SCC(=O)Nc4cc(ccc4C)C
InChI=1S/C28H30N4O2S/c1-4-8-22-13-15-24(16-14-22)34-18-26-30-31-28(32(26)23-9-6-5-7-10-23)35-19-27(33)29-25-17-20(2)11-12-21(25)3/h5-7,9-17H,4,8,18-19H2,1-3H3,(H,29,33)
UMNHBNBYYLEDBI-UHFFFAOYSA-N
CSID:3082934, http://www.chemspider.com/Chemical-Structure.3082934.html (accessed 23:26, Jul 6, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.93 (Adapted Stein & Brown method) Melting Pt (deg C): 297.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.64E-016 (Modified Grain method) Subcooled liquid VP: 5.08E-013 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): 0.00392 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.000725 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.579E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.26 (KowWin est) Log Kaw used: -17.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.464 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1500 Biowin2 (Non-Linear Model) : 0.9897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8089 (months ) Biowin4 (Primary Survey Model) : 3.2275 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2444 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3810 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): 6.77E-011 Pa (5.08E-013 mm Hg) Log Koa (Koawin est ): 23.464 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.43E+004 Octanol/air (Koa) model: 7.14E+010 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 = 83.3199 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.540 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.797E+007 Log Koc: 7.447 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 = 4.121 (BCF = 1.322e+004) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 1.53E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.442E+015 hours (3.517E+014 days) Half-Life from Model Lake : 9.209E+016 hours (3.837E+015 days) Removal In Wastewater Treatment: Total removal: 92.99 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 1.46e-006 3.08 1000 Water 1.89 1.44e+003 1000 Soil 47 2.88e+003 1000 Sediment 51.1 1.3e+004 0 Persistence Time: 5.6e+003 hr
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