Try beta.chemspider
- 1 of 1 defined stereocentres
2,3,4,5,6-Pentafluoro-N-methyl-Nalpha-[(5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide
CNC(=O)[C@H](Cc1c(c(c(c(c1F)F)F)F)F)NC(=O)Nc2n[nH]c(=S)s2
InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
HZAXNPDJVFUGDS-BYPYZUCNSA-N
CSID:3571804, http://www.chemspider.com/Chemical-Structure.3571804.html (accessed 03:28, Apr 26, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.45 (Adapted Stein & Brown method) Melting Pt (deg C): 275.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-014 (Modified Grain method) Subcooled liquid VP: 8.67E-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): 194.2 log Kow used: 1.20 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.93E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.314E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -16.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.2410 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.0910 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4517 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0990 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): 1.16E-009 Pa (8.67E-012 mm Hg) Log Koa (Koawin est ): 17.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6E+003 Octanol/air (Koa) model: 1.2E+005 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 = 84.2697 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.523 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 : 1.391E+004 Log Koc: 4.143 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 = 0.226 (BCF = 1.684) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 7.93E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.526E+015 hours (6.36E+013 days) Half-Life from Model Lake : 1.665E+016 hours (6.938E+014 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 1.2e-006 3.05 1000 Water 44 4.32e+003 1000 Soil 55.9 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 1.8e+003 hr
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