Try beta.chemspider
N-({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)alanine
Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2c[nH]c3c2cccn3)C(=O)O)O
InChI=1S/C18H21N4O7P/c1-10-16(23)14(12(7-20-10)9-29-30(26,27)28)8-21-15(18(24)25)5-11-6-22-17-13(11)3-2-4-19-17/h2-4,6-7,15,21,23H,5,8-9H2,1H3,(H,19,22)(H,24,25)(H2,26,27,28)
BAIQWXUHBVQAML-UHFFFAOYSA-N
CSID:4590851, http://www.chemspider.com/Chemical-Structure.4590851.html (accessed 20:22, Apr 24, 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) = -2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 304.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-013 (Modified Grain method) Subcooled liquid VP: 2.58E-010 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): 2327 log Kow used: -2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 439.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-035 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.811E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.55 (KowWin est) Log Kaw used: -32.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.437 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8369 Biowin2 (Non-Linear Model) : 0.2670 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3164 (weeks-months) Biowin4 (Primary Survey Model) : 3.5309 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4761 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7707 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): 3.44E-008 Pa (2.58E-010 mm Hg) Log Koa (Koawin est ): 30.437 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.2 Octanol/air (Koa) model: 6.71E+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 = 333.1711 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.115 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1868 Log Koc: 3.271 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: -2.55 (estimated) Volatilization from Water: Henry LC: 2.52E-035 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.853E+031 hours (2.022E+030 days) Half-Life from Model Lake : 5.294E+032 hours (2.206E+031 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 2.84e-024 0.77 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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