Try beta.chemspider
- 1 of 1 defined stereocentres
N-(3-{6-[(1,3-Benzothiazol-2-ylcarbamoyl)amino]-3-pyridinyl}phenyl)-L-lysinamide
c1ccc2c(c1)nc(s2)NC(=O)Nc3ccc(cn3)c4cccc(c4)NC(=O)[C@H](CCCCN)N
InChI=1S/C25H27N7O2S/c26-13-4-3-8-19(27)23(33)29-18-7-5-6-16(14-18)17-11-12-22(28-15-17)31-24(34)32-25-30-20-9-1-2-10-21(20)35-25/h1-2,5-7,9-12,14-15,19H,3-4,8,13,26-27H2,(H,29,33)(H2,28,30,31,32,34)/t19-/m0/s1
TWSPGUBATYACRD-IBGZPJMESA-N
CSID:2280732, http://www.chemspider.com/Chemical-Structure.2280732.html (accessed 20:46, Apr 26, 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): 784.61 (Adapted Stein & Brown method) Melting Pt (deg C): 345.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-019 (Modified Grain method) Subcooled liquid VP: 8.6E-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): 0.7497 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.82E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.641E-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: -28.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 32.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8777 Biowin2 (Non-Linear Model) : 0.3384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8977 (months ) Biowin4 (Primary Survey Model) : 3.4146 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3473 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1522 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): 1.15E-013 Pa (8.6E-016 mm Hg) Log Koa (Koawin est ): 32.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62E+007 Octanol/air (Koa) model: 3.84E+019 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 = 257.1309 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.950 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 : 8.133E+006 Log Koc: 6.910 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 = 2.047 (BCF = 111.4) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 5.82E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.226E+027 hours (9.275E+025 days) Half-Life from Model Lake : 2.428E+028 hours (1.012E+027 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 8.89e-015 0.998 1000 Water 9.08 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.932 1.3e+004 0 Persistence Time: 2.84e+003 hr
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