Try beta.chemspider
- 6 of 7 defined stereocentres
(2S)-{[(2S,4R)-2-Amino-5-(carbamoyloxy)-4-hydroxypentanoyl]amino}[(3S,4R,5R)-5-(5-fluoro-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]acetic acid
c1c(c(=O)[nH]c(=O)n1[C@H]2[C@@H]([C@@H](C(O2)[C@@H](C(=O)O)NC(=O)[C@H](C[C@H](COC(=O)N)O)N)O)O)F
InChI=1S/C16H22FN5O11/c17-5-2-22(16(31)21-11(5)26)13-9(25)8(24)10(33-13)7(14(28)29)20-12(27)6(18)1-4(23)3-32-15(19)30/h2,4,6-10,13,23-25H,1,3,18H2,(H2,19,30)(H,20,27)(H,28,29)(H,21,26,31)/t4-,6+,7+,8+,9-,10?,13-/m1/s1
KYULUFZXTXHJAF-BCTDVDDYSA-N
CSID:165976, http://www.chemspider.com/Chemical-Structure.165976.html (accessed 22:33, Jun 3, 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) = -5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 900.69 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.34E-029 (Modified Grain method) Subcooled liquid VP: 2.22E-025 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): 1e+006 log Kow used: -5.88 (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: Aliphatic Amines-acid Esters-acid Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.90E-038 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.738E-035 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.88 (KowWin est) Log Kaw used: -35.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.670 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1644 Biowin2 (Non-Linear Model) : 0.8291 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8992 (weeks ) Biowin4 (Primary Survey Model) : 4.3626 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0886 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4120 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): 2.96E-023 Pa (2.22E-025 mm Hg) Log Koa (Koawin est ): 29.670 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+017 Octanol/air (Koa) model: 1.15E+017 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 = 143.0226 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.897 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.070000 E-17 cm3/molecule-sec Half-Life = 16.371 Days (at 7E11 mol/cm3) 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.602E-005 L/mol-sec Kb Half-Life at pH 8: 332.653 years Kb Half-Life at pH 7: 3326.534 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -5.88 (estimated) Volatilization from Water: Henry LC: 6.9E-038 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.858E+034 hours (7.741E+032 days) Half-Life from Model Lake : 2.027E+035 hours (8.445E+033 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 2.07e-011 1.79 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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