- 2 of 2 defined stereocentres
5-Oxo-L-prolylglycyl-N~5~-(diaminomethylene)-N-(4-nitrophenyl)-L-ornithinamide
c1cc(ccc1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CCC(=O)N2)[N+](=O)[O-]
InChI=1S/C19H26N8O6/c20-19(21)22-9-1-2-13(18(31)24-11-3-5-12(6-4-11)27(32)33)26-16(29)10-23-17(30)14-7-8-15(28)25-14/h3-6,13-14H,1-2,7-10H2,(H,23,30)(H,24,31)(H,25,28)(H,26,29)(H4,20,21,22)/t13-,14-/m0/s1
DGYWXYFLXYIOCP-KBPBESRZSA-N
CSID:108746, http://www.chemspider.com/Chemical-Structure.108746.html (accessed 18:20, Mar 28, 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) = -2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 858.19 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-021 (Modified Grain method) Subcooled liquid VP: 8.17E-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): 3128 log Kow used: -2.46 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.093E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.46 (KowWin est) Log Kaw used: -30.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0629 Biowin2 (Non-Linear Model) : 0.9910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7907 (months ) Biowin4 (Primary Survey Model) : 3.8938 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1130 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2937 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): 1.09E-015 Pa (8.17E-018 mm Hg) Log Koa (Koawin est ): 27.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E+009 Octanol/air (Koa) model: 1.93E+015 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 = 91.6431 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.401 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.963E+005 Log Koc: 5.293 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: -2.46 (estimated) Volatilization from Water: Henry LC: 1.08E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.166E+029 hours (4.858E+027 days) Half-Life from Model Lake : 1.272E+030 hours (5.299E+028 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 4.37e-014 2.8 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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