Try beta.chemspider
- 1 of 1 defined stereocentres
N-({[4-(9-Acridinylamino)phenyl]amino}acetyl)-L-lysinamide
c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NCC(=O)NC(=O)[C@H](CCCCN)N
InChI=1S/C27H30N6O2/c28-16-6-5-9-22(29)27(35)33-25(34)17-30-18-12-14-19(15-13-18)31-26-20-7-1-3-10-23(20)32-24-11-4-2-8-21(24)26/h1-4,7-8,10-15,22,30H,5-6,9,16-17,28-29H2,(H,31,32)(H,33,34,35)/t22-/m0/s1
YEXGYZIPIKLMOU-QFIPXVFZSA-N
CSID:118311, http://www.chemspider.com/Chemical-Structure.118311.html (accessed 05:12, Apr 25, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 801.11 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.94E-020 (Modified Grain method) Subcooled liquid VP: 3.05E-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): 5.527 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23939 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.655E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -23.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3637 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9382 (months ) Biowin4 (Primary Survey Model) : 3.0386 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6416 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5460 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): 4.07E-014 Pa (3.05E-016 mm Hg) Log Koa (Koawin est ): 24.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.38E+007 Octanol/air (Koa) model: 1.42E+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 = 488.6489 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.760 Min 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 : 8.222E+006 Log Koc: 6.915 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 = 0.373 (BCF = 2.362) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 1.04E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.221E+022 hours (5.088E+020 days) Half-Life from Model Lake : 1.332E+023 hours (5.551E+021 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 9.2e-009 0.525 1000 Water 36.9 1.44e+003 1000 Soil 63 2.88e+003 1000 Sediment 0.0896 1.3e+004 0 Persistence Time: 1.43e+003 hr
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