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N-[1-(5-{[2-(4-Methoxyphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CC(c1nnc(n1C)SCCOc2ccc(cc2)OC)NC(=O)Cc3ccc(cc3)OC
InChI=1S/C23H28N4O4S/c1-16(24-21(28)15-17-5-7-18(29-3)8-6-17)22-25-26-23(27(22)2)32-14-13-31-20-11-9-19(30-4)10-12-20/h5-12,16H,13-15H2,1-4H3,(H,24,28)
QDJVFHBYTWCAGR-UHFFFAOYSA-N
CSID:2239023, http://www.chemspider.com/Chemical-Structure.2239023.html (accessed 22:07, Jun 15, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.46 (Adapted Stein & Brown method) Melting Pt (deg C): 268.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E-014 (Modified Grain method) Subcooled liquid VP: 2.28E-011 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): 0.5553 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5848 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.236E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -16.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1907 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8868 (months ) Biowin4 (Primary Survey Model) : 3.5573 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1670 Biowin6 (MITI Non-Linear Model): 0.0226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3162 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): 3.04E-009 Pa (2.28E-011 mm Hg) Log Koa (Koawin est ): 20.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 987 Octanol/air (Koa) model: 7.45E+007 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 = 93.5229 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.372 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 : 4.371E+006 Log Koc: 6.641 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 = 2.354 (BCF = 226) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 7.53E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.661E+015 hours (6.922E+013 days) Half-Life from Model Lake : 1.812E+016 hours (7.552E+014 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 2.56e-007 2.75 1000 Water 8.53 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 2.38 1.3e+004 0 Persistence Time: 2.92e+003 hr
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