- 2 of 2 defined stereocentres
N-Formyl-L-methionyl-N-[(1-aminocyclopentyl)carbonyl]-L-phenylalanine
CSCC[C@@H](C(=O)N([C@@H](Cc1ccccc1)C(=O)O)C(=O)C2(CCCC2)N)NC=O
InChI=1S/C21H29N3O5S/c1-30-12-9-16(23-14-25)18(26)24(20(29)21(22)10-5-6-11-21)17(19(27)28)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-17H,5-6,9-13,22H2,1H3,(H,23,25)(H,27,28)/t16-,17-/m0/s1
NUBJAXIHNLFINU-IRXDYDNUSA-N
CSID:128769, http://www.chemspider.com/Chemical-Structure.128769.html (accessed 20:40, Apr 19, 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) = 1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.77 (Adapted Stein & Brown method) Melting Pt (deg C): 339.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-017 (Modified Grain method) Subcooled liquid VP: 4.08E-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): 181.2 log Kow used: 1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8037e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.66E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.447E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (KowWin est) Log Kaw used: -19.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9757 Biowin2 (Non-Linear Model) : 0.8723 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3066 (weeks-months) Biowin4 (Primary Survey Model) : 3.6366 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1127 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9221 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): 5.44E-012 Pa (4.08E-014 mm Hg) Log Koa (Koawin est ): 20.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.51E+005 Octanol/air (Koa) model: 9.4E+007 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 = 95.7408 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.341 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 399.8 Log Koc: 2.602 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: 1.18 (estimated) Volatilization from Water: Henry LC: 9.66E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.265E+018 hours (5.27E+016 days) Half-Life from Model Lake : 1.38E+019 hours (5.749E+017 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 7.73e-007 2.68 1000 Water 38.3 900 1000 Soil 61.6 1.8e+003 1000 Sediment 0.0847 8.1e+003 0 Persistence Time: 1.09e+003 hr
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