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N-({2-[4-(Diethylamino)phenyl]-6-methyl-2H-benzotriazol-5-yl}carbamothioyl)-2-phenoxyacetamide
CCN(CC)c1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)COc4ccccc4)C
InChI=1S/C26H28N6O2S/c1-4-31(5-2)19-11-13-20(14-12-19)32-29-23-15-18(3)22(16-24(23)30-32)27-26(35)28-25(33)17-34-21-9-7-6-8-10-21/h6-16H,4-5,17H2,1-3H3,(H2,27,28,33,35)
AUUYQDJQFXKXSO-UHFFFAOYSA-N
CSID:2693073, http://www.chemspider.com/Chemical-Structure.2693073.html (accessed 22:10, Jul 11, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.67 (Adapted Stein & Brown method) Melting Pt (deg C): 309.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-017 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 0.007124 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.037E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -17.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0446 Biowin2 (Non-Linear Model) : 0.9793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6452 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2791 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0969 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4810 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): 1.39E-011 Pa (1.04E-013 mm Hg) Log Koa (Koawin est ): 23.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E+005 Octanol/air (Koa) model: 1.97E+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 = 164.5285 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.780 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 : 1.153E+006 Log Koc: 6.062 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 = 3.876 (BCF = 7515) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 2.65E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.884E+016 hours (2.035E+015 days) Half-Life from Model Lake : 5.328E+017 hours (2.22E+016 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 5.83e-007 1.56 1000 Water 1.27 4.32e+003 1000 Soil 61.6 8.64e+003 1000 Sediment 37.1 3.89e+004 0 Persistence Time: 1.28e+004 hr
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