Try beta.chemspider
- 1 of 1 defined stereocentres
N~5~-(2,6-Dinitrophenyl)-L-ornithine
C1=CC(=C(C(=C1)[N+](=O)[O-])NCCC[C@@H](C(=O)O)N)[N+](=O)[O-]
InChI=1S/C11H14N4O6/c12-7(11(16)17)3-2-6-13-10-8(14(18)19)4-1-5-9(10)15(20)21/h1,4-5,7,13H,2-3,6,12H2,(H,16,17)/t7-/m0/s1
AXXNIZMBQBLCKJ-ZETCQYMHSA-N
CSID:9026887, http://www.chemspider.com/Chemical-Structure.9026887.html (accessed 14:28, Jun 16, 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) = -1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.83 (Adapted Stein & Brown method) Melting Pt (deg C): 314.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.81E-013 (Modified Grain method) Subcooled liquid VP: 1.56E-009 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): 770.8 log Kow used: -1.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 233.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Dinitrobenzenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.486E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.00 (KowWin est) Log Kaw used: -12.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0118 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4550 (weeks-months) Biowin4 (Primary Survey Model) : 3.5211 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3714 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1200 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): 2.08E-007 Pa (1.56E-009 mm Hg) Log Koa (Koawin est ): 11.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.4 Octanol/air (Koa) model: 0.0439 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.778 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.3402 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.452 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 65.48 Log Koc: 1.816 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: -1.00 (estimated) Volatilization from Water: Henry LC: 1.37E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.381E+010 hours (3.075E+009 days) Half-Life from Model Lake : 8.052E+011 hours (3.355E+010 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 0.000271 4.91 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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