- 3 of 3 defined stereocentres
N-[(2S)-2-{[(3S)-7-Amino-1-chloro-2-oxo-3-heptanyl]amino}propanoyl]-L-phenylalaninamide
C[C@@H](C(=O)NC(=O)[C@H](Cc1ccccc1)N)N[C@@H](CCCCN)C(=O)CCl
InChI=1S/C19H29ClN4O3/c1-13(23-16(17(25)12-20)9-5-6-10-21)18(26)24-19(27)15(22)11-14-7-3-2-4-8-14/h2-4,7-8,13,15-16,23H,5-6,9-12,21-22H2,1H3,(H,24,26,27)/t13-,15-,16-/m0/s1
ZJWRQYXUQCXLBN-BPUTZDHNSA-N
CSID:166098, http://www.chemspider.com/Chemical-Structure.166098.html (accessed 16:21, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.81 (Adapted Stein & Brown method) Melting Pt (deg C): 280.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-015 (Modified Grain method) Subcooled liquid VP: 4.62E-012 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): 152.1 log Kow used: 0.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 1.14E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.362E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.02 (KowWin est) Log Kaw used: -17.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0983 Biowin2 (Non-Linear Model) : 0.6841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1468 (months ) Biowin4 (Primary Survey Model) : 3.2184 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1691 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1335 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): 6.16E-010 Pa (4.62E-012 mm Hg) Log Koa (Koawin est ): 17.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87E+003 Octanol/air (Koa) model: 5.52E+004 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 = 184.5938 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.695 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 : 1.279E+004 Log Koc: 4.107 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 = 0.500 (BCF = 3.162) log Kow used: 0.02 (estimated) Volatilization from Water: Henry LC: 1.14E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.023E+016 hours (4.263E+014 days) Half-Life from Model Lake : 1.116E+017 hours (4.651E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.09e-007 1.39 1000 Water 48.7 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
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