Try beta.chemspider
- 1 of 1 defined stereocentres
({1-[N-(4-Carbamimidoylbenzoyl)-L-tyrosyl]-4-piperidinyl}oxy)acetic acid
[H]/N=C(/c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N3CCC(CC3)OCC(=O)O)\N
InChI=1S/C24H28N4O6/c25-22(26)16-3-5-17(6-4-16)23(32)27-20(13-15-1-7-18(29)8-2-15)24(33)28-11-9-19(10-12-28)34-14-21(30)31/h1-8,19-20,29H,9-14H2,(H3,25,26)(H,27,32)(H,30,31)/t20-/m0/s1
FPKOGTAFKSLZLD-FQEVSTJZSA-N
CSID:2302049, http://www.chemspider.com/Chemical-Structure.2302049.html (accessed 09:22, Jun 5, 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) = 0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 742.31 (Adapted Stein & Brown method) Melting Pt (deg C): 325.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-019 (Modified Grain method) Subcooled liquid VP: 4.55E-016 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): 186.6 log Kow used: 0.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1134e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Benzyl Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.013E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.06 (KowWin est) Log Kaw used: -24.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8406 Biowin2 (Non-Linear Model) : 0.6077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3929 (weeks-months) Biowin4 (Primary Survey Model) : 3.9296 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0814 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7551 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): 6.07E-014 Pa (4.55E-016 mm Hg) Log Koa (Koawin est ): 25.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.95E+007 Octanol/air (Koa) model: 2.54E+012 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 = 132.0825 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.972 Hrs 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 : 5321 Log Koc: 3.726 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: 0.06 (estimated) Volatilization from Water: Henry LC: 2.72E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.659E+023 hours (1.941E+022 days) Half-Life from Model Lake : 5.083E+024 hours (2.118E+023 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 1.98e-010 1.94 1000 Water 45.7 900 1000 Soil 54.2 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 983 hr
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