Try beta.chemspider
2-{[1-(2,4-Dimethylphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-{4-[isopropyl(phenyl)amino]phenyl}acetamide
Cc1ccc(c(c1)C)n2c(nnn2)SCC(=O)Nc3ccc(cc3)N(c4ccccc4)C(C)C
InChI=1S/C26H28N6OS/c1-18(2)31(22-8-6-5-7-9-22)23-13-11-21(12-14-23)27-25(33)17-34-26-28-29-30-32(26)24-15-10-19(3)16-20(24)4/h5-16,18H,17H2,1-4H3,(H,27,33)
YQXCOKGPOVENLY-UHFFFAOYSA-N
CSID:1774292, http://www.chemspider.com/Chemical-Structure.1774292.html (accessed 20:44, Jul 8, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.00 (Adapted Stein & Brown method) Melting Pt (deg C): 291.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-015 (Modified Grain method) Subcooled liquid VP: 1.19E-012 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): 0.02419 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15004 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.393E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -17.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7649 Biowin2 (Non-Linear Model) : 0.4303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7181 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9511 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4710 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7762 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): 1.59E-010 Pa (1.19E-012 mm Hg) Log Koa (Koawin est ): 23.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+004 Octanol/air (Koa) model: 3.56E+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 = 224.1125 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 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 : 4.376E+007 Log Koc: 7.641 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 = 3.489 (BCF = 3085) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 4.65E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.737E+016 hours (1.141E+015 days) Half-Life from Model Lake : 2.986E+017 hours (1.244E+016 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 9.29e-008 1.15 1000 Water 2.08 4.32e+003 1000 Soil 72.4 8.64e+003 1000 Sediment 25.5 3.89e+004 0 Persistence Time: 1.09e+004 hr
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