Try beta.chemspider
3-({5-[3-(4-Methoxy-3-methylphenyl)propyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-phenylpropanamide
Cc1cc(ccc1OC)CCCc2nnc(n2c3ccccc3)SCCC(=O)Nc4ccccc4
InChI=1S/C28H30N4O2S/c1-21-20-22(16-17-25(21)34-2)10-9-15-26-30-31-28(32(26)24-13-7-4-8-14-24)35-19-18-27(33)29-23-11-5-3-6-12-23/h3-8,11-14,16-17,20H,9-10,15,18-19H2,1-2H3,(H,29,33)
VYRIWCXMYPODNV-UHFFFAOYSA-N
CSID:2255249, http://www.chemspider.com/Chemical-Structure.2255249.html (accessed 07:32, Jul 4, 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.94 (Adapted Stein & Brown method) Melting Pt (deg C): 297.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.64E-016 (Modified Grain method) Subcooled liquid VP: 5.07E-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): 0.001446 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0007058 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.055E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -17.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2781 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8309 (months ) Biowin4 (Primary Survey Model) : 3.2324 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2282 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9750 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): 6.76E-011 Pa (5.07E-013 mm Hg) Log Koa (Koawin est ): 23.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.44E+004 Octanol/air (Koa) model: 1.91E+011 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 = 81.9699 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.566 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 : 3.185E+007 Log Koc: 7.503 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 = 4.512 (BCF = 3.249e+004) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 1.85E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.981E+015 hours (2.909E+014 days) Half-Life from Model Lake : 7.616E+016 hours (3.173E+015 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 1.64e-006 3.13 1000 Water 1.39 1.44e+003 1000 Soil 43.7 2.88e+003 1000 Sediment 54.9 1.3e+004 0 Persistence Time: 6.02e+003 hr
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