Try beta.chemspider
- 2 of 3 defined stereocentres
(4R)-N-{4-[2-(2-Amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl}-4-fluoro-L-glutamic acid
O=C(O)[C@H](F)C[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCC3CNC=2N\C(=N/C(=O)C=2C3)N
InChI=1S/C21H24FN5O6/c22-14(19(30)31)8-15(20(32)33)25-17(28)12-5-3-10(4-6-12)1-2-11-7-13-16(24-9-11)26-21(23)27-18(13)29/h3-6,11,14-15H,1-2,7-9H2,(H,25,28)(H,30,31)(H,32,33)(H4,23,24,26,27,29)/t11?,14-,15+/m1/s1
VQHFOTFSIAHMRV-JBAPVGOWSA-N
CSID:8847035, http://www.chemspider.com/Chemical-Structure.8847035.html (accessed 14:04, May 21, 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) = -0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 862.05 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-021 (Modified Grain method) Subcooled liquid VP: 6.39E-018 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): 250 log Kow used: -0.71 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.036E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.71 (KowWin est) Log Kaw used: -24.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0919 Biowin2 (Non-Linear Model) : 0.8929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8040 (weeks ) Biowin4 (Primary Survey Model) : 4.1333 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0945 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1648 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): 8.52E-016 Pa (6.39E-018 mm Hg) Log Koa (Koawin est ): 23.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E+009 Octanol/air (Koa) model: 1.78E+011 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 = 197.5686 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.650 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 1.737E+005 Log Koc: 5.240 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: -0.71 (estimated) Volatilization from Water: Henry LC: 6.57E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.914E+023 hours (7.976E+021 days) Half-Life from Model Lake : 2.088E+024 hours (8.701E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.82e-008 1.23 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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