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- 2 of 2 defined stereocentres
L-Alanylglycyl-N~5~-(diaminomethylene)-N-(4-nitrophenyl)-L-ornithinamide
C[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-])N
InChI=1S/C17H26N8O5/c1-10(18)15(27)22-9-14(26)24-13(3-2-8-21-17(19)20)16(28)23-11-4-6-12(7-5-11)25(29)30/h4-7,10,13H,2-3,8-9,18H2,1H3,(H,22,27)(H,23,28)(H,24,26)(H4,19,20,21)/t10-,13-/m0/s1
LJXNFIFRKFRMCB-GWCFXTLKSA-N
CSID:13094500, http://www.chemspider.com/Chemical-Structure.13094500.html (accessed 13:32, 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) = -1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 750.47 (Adapted Stein & Brown method) Melting Pt (deg C): 329.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-018 (Modified Grain method) Subcooled liquid VP: 7.3E-015 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): 1821 log Kow used: -1.89 (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 : 7.59E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.936E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.89 (KowWin est) Log Kaw used: -27.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0257 Biowin2 (Non-Linear Model) : 0.9755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9578 (months ) Biowin4 (Primary Survey Model) : 3.7894 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1895 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5934 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): 9.73E-013 Pa (7.3E-015 mm Hg) Log Koa (Koawin est ): 25.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E+006 Octanol/air (Koa) model: 1.02E+013 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 = 106.8656 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.201 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 : 2.923E+004 Log Koc: 4.466 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: -1.89 (estimated) Volatilization from Water: Henry LC: 7.59E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.585E+026 hours (6.606E+024 days) Half-Life from Model Lake : 1.73E+027 hours (7.207E+025 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 2.98e-014 2.4 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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