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5-Amino-1-[4-(benzoylamino)phenyl]-N-[2-(1H-indol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
c1ccc(cc1)C(=O)Nc2ccc(cc2)n3c(c(nn3)C(=O)NCCc4c[nH]c5c4cccc5)N
InChI=1S/C26H23N7O2/c27-24-23(26(35)28-15-14-18-16-29-22-9-5-4-8-21(18)22)31-32-33(24)20-12-10-19(11-13-20)30-25(34)17-6-2-1-3-7-17/h1-13,16,29H,14-15,27H2,(H,28,35)(H,30,34)
DTSMJRKTNPFEIP-UHFFFAOYSA-N
CSID:18496713, http://www.chemspider.com/Chemical-Structure.18496713.html (accessed 04:05, Apr 24, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 811.82 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-020 (Modified Grain method) Subcooled liquid VP: 1.55E-016 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): 2.773 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6894 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.671E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -24.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8952 Biowin2 (Non-Linear Model) : 0.9047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8742 (months ) Biowin4 (Primary Survey Model) : 3.4149 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4684 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7911 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): 2.07E-014 Pa (1.55E-016 mm Hg) Log Koa (Koawin est ): 27.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+008 Octanol/air (Koa) model: 6.56E+014 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 = 222.1068 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 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 : 2.589E+006 Log Koc: 6.413 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 = 1.673 (BCF = 47.11) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 1.1E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.148E+023 hours (4.785E+021 days) Half-Life from Model Lake : 1.253E+024 hours (5.22E+022 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 1.01e-009 1.16 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.314 1.3e+004 0 Persistence Time: 2.71e+003 hr
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