- 3 of 3 defined stereocentres
N-[(5S)-5-Amino-5-carboxypentanoyl]-L-cysteinyl-4,4,4,4',4',4'-hexafluoro-L-valine
C(C[C@@H](C(=O)O)N)CC(=O)N[C@@H](CS)C(=O)N[C@@H](C(C(F)(F)F)C(F)(F)F)C(=O)O
InChI=1S/C14H19F6N3O6S/c15-13(16,17)9(14(18,19)20)8(12(28)29)23-10(25)6(4-30)22-7(24)3-1-2-5(21)11(26)27/h5-6,8-9,30H,1-4,21H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/t5-,6-,8-/m0/s1
IPFVQRRDLLEXCD-HAFWLYHUSA-N
CSID:4450691, http://www.chemspider.com/Chemical-Structure.4450691.html (accessed 16:18, Apr 18, 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) = -2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.11 (Adapted Stein & Brown method) Melting Pt (deg C): 330.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.2E-016 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 103.4 log Kow used: -2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3063.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Thiols(mercaptans)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.38E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.319E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.76 (KowWin est) Log Kaw used: -18.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2018 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7768 (months ) Biowin4 (Primary Survey Model) : 3.8441 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0579 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3083 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): 2.73E-010 Pa (2.05E-012 mm Hg) Log Koa (Koawin est ): 15.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E+004 Octanol/air (Koa) model: 1.11E+003 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 = 100.0382 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.283 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 : 1.16E+004 Log Koc: 4.064 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: -2.76 (estimated) Volatilization from Water: Henry LC: 9.38E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.355E+017 hours (5.647E+015 days) Half-Life from Model Lake : 1.478E+018 hours (6.16E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.31e-007 2.57 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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