- 2 of 2 defined stereocentres
N~5~-(Diaminomethylene)-N~2~-(diphenylacetyl)-N-[(1R)-1-(4-hydroxyphenyl)ethyl]-D-ornithinamide
C[C@H](c1ccc(cc1)O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)c3ccccc3
InChI=1S/C28H33N5O3/c1-19(20-14-16-23(34)17-15-20)32-26(35)24(13-8-18-31-28(29)30)33-27(36)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,19,24-25,34H,8,13,18H2,1H3,(H,32,35)(H,33,36)(H4,29,30,31)/t19-,24-/m1/s1
AOUQZUZEYSDMEZ-NTKDMRAZSA-N
CSID:4470926, http://www.chemspider.com/Chemical-Structure.4470926.html (accessed 22:40, Apr 19, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 752.33 (Adapted Stein & Brown method) Melting Pt (deg C): 330.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-020 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 9.93 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7603.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.188E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -23.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3624 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0388 (months ) Biowin4 (Primary Survey Model) : 3.5360 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2275 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3343 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): 3.08E-014 Pa (2.31E-016 mm Hg) Log Koa (Koawin est ): 26.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.74E+007 Octanol/air (Koa) model: 1.74E+014 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 = 126.4531 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.015 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 : 5.338E+007 Log Koc: 7.727 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 = 1.570 (BCF = 37.13) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 3.07E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.211E+022 hours (1.755E+021 days) Half-Life from Model Lake : 4.594E+023 hours (1.914E+022 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 1.68e-009 2.03 1000 Water 11 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.244 1.3e+004 0 Persistence Time: 2.66e+003 hr
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