- 1 of 1 defined stereocentres
N-[(1R)-1-[5-Benzyl-4-(2-pyridinylmethyl)-4H-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylalaninamide
CC(C)(C(=O)N[C@H](Cc1c[nH]c2c1cccc2)c3nnc(n3Cc4ccccn4)Cc5ccccc5)N
InChI=1S/C29H31N7O/c1-29(2,30)28(37)33-25(17-21-18-32-24-14-7-6-13-23(21)24)27-35-34-26(16-20-10-4-3-5-11-20)36(27)19-22-12-8-9-15-31-22/h3-15,18,25,32H,16-17,19,30H2,1-2H3,(H,33,37)/t25-/m1/s1
TYFUSMGPMCUVFH-RUZDIDTESA-N
CSID:17271508, http://www.chemspider.com/Chemical-Structure.17271508.html (accessed 06:23, Mar 29, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 730.00 (Adapted Stein & Brown method) Melting Pt (deg C): 320.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-017 (Modified Grain method) Subcooled liquid VP: 2.61E-014 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): 14.14 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98.079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.20E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.696E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -21.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7755 Biowin2 (Non-Linear Model) : 0.3526 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5246 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0799 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6233 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7425 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): 3.48E-012 Pa (2.61E-014 mm Hg) Log Koa (Koawin est ): 25.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62E+005 Octanol/air (Koa) model: 3.1E+012 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 = 246.2255 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.521 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 : 1.179E+009 Log Koc: 9.071 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 = 2.046 (BCF = 111.1) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 7.2E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.807E+020 hours (7.528E+018 days) Half-Life from Model Lake : 1.971E+021 hours (8.212E+019 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 1.12e-009 1.04 1000 Water 4.66 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.616 3.89e+004 0 Persistence Time: 7.68e+003 hr
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