- 1 of 2 defined stereocentres
3-({N-[(1,3-Dimethyl-1H-indol-2-yl)carbonyl]-L-valyl}amino)-5-fluoro-4-oxopentanoic acid
CC1=C(N(C2=CC=CC=C12)C)C(=O)N[C@@H](C(C)C)C(=O)NC(CC(=O)O)C(=O)CF
InChI=1S/C21H26FN3O5/c1-11(2)18(20(29)23-14(9-17(27)28)16(26)10-22)24-21(30)19-12(3)13-7-5-6-8-15(13)25(19)4/h5-8,11,14,18H,9-10H2,1-4H3,(H,23,29)(H,24,30)(H,27,28)/t14?,18-/m0/s1
GONUYDANRODTCF-IBYPIGCZSA-N
CSID:7977941, http://www.chemspider.com/Chemical-Structure.7977941.html (accessed 08:19, Mar 29, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.06 (Adapted Stein & Brown method) Melting Pt (deg C): 289.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-015 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 36.76 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18368 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.462E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -17.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1023 Biowin2 (Non-Linear Model) : 0.9609 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4311 (weeks-months) Biowin4 (Primary Survey Model) : 3.9482 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0562 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9426 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): 1.91E-010 Pa (1.43E-012 mm Hg) Log Koa (Koawin est ): 19.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E+004 Octanol/air (Koa) model: 6.34E+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 = 207.9351 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 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 : 708.1 Log Koc: 2.850 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: 2.11 (estimated) Volatilization from Water: Henry LC: 1.22E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.829E+015 hours (4.095E+014 days) Half-Life from Model Lake : 1.072E+017 hours (4.468E+015 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 1.49e-006 1.23 1000 Water 21.1 900 1000 Soil 78.8 1.8e+003 1000 Sediment 0.0935 8.1e+003 0 Persistence Time: 1.48e+003 hr
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