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N-(4-Hydroxybenzoyl)glycylarginine
c1cc(ccc1C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)O)O
InChI=1S/C15H21N5O5/c16-15(17)18-7-1-2-11(14(24)25)20-12(22)8-19-13(23)9-3-5-10(21)6-4-9/h3-6,11,21H,1-2,7-8H2,(H,19,23)(H,20,22)(H,24,25)(H4,16,17,18)
KWGURUHJWXXKEQ-UHFFFAOYSA-N
CSID:19982198, http://www.chemspider.com/Chemical-Structure.19982198.html (accessed 19:05, May 13, 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) = -1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.40 (Adapted Stein & Brown method) Melting Pt (deg C): 291.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.52E-017 (Modified Grain method) Subcooled liquid VP: 6.01E-014 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): 3.381e+004 log Kow used: -1.73 (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 Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.916E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.73 (KowWin est) Log Kaw used: -25.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1891 Biowin2 (Non-Linear Model) : 0.9930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7353 (weeks-months) Biowin4 (Primary Survey Model) : 4.1769 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3453 Biowin6 (MITI Non-Linear Model): 0.1068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4758 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): 8.01E-012 Pa (6.01E-014 mm Hg) Log Koa (Koawin est ): 23.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74E+005 Octanol/air (Koa) model: 8.67E+010 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 = 149.7606 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.857 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 : 323 Log Koc: 2.509 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: -1.73 (estimated) Volatilization from Water: Henry LC: 1.29E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.508E+023 hours (3.545E+022 days) Half-Life from Model Lake : 9.281E+024 hours (3.867E+023 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 5.75e-013 1.71 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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