- 3 of 3 defined stereocentres
N~2~-[(2R)-2-{(1S)-1-[Formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl]-N,3-dimethyl-L-valinamide
C[C@@H]([C@@H](CCCC1=CC=CC=C1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)N(C=O)O
InChI=1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1
GHVMTHKJUAOZJP-CGTJXYLNSA-N
CSID:8128006, http://www.chemspider.com/Chemical-Structure.8128006.html (accessed 08:55, Mar 28, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.23 (Adapted Stein & Brown method) Melting Pt (deg C): 272.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-017 (Modified Grain method) Subcooled liquid VP: 1.75E-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): 80 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22128 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.093E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -16.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9803 Biowin2 (Non-Linear Model) : 0.9703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9606 (months ) Biowin4 (Primary Survey Model) : 3.4767 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1975 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8581 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): 2.33E-012 Pa (1.75E-014 mm Hg) Log Koa (Koawin est ): 18.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+006 Octanol/air (Koa) model: 1.99E+006 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 = 119.0167 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.078 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 : 2.512E+004 Log Koc: 4.400 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 = 0.775 (BCF = 5.95) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 2.45E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.728E+015 hours (1.97E+014 days) Half-Life from Model Lake : 5.158E+016 hours (2.149E+015 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.00018 2.16 1000 Water 25.2 1.44e+003 1000 Soil 74.7 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.81e+003 hr
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