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- 1 of 1 defined stereocentres
(Z)-N~5~-[Amino(nitroso)methylene]-L-ornithine
C(C[C@@H](C(=O)O)N)C/N=C(/N)\N=O
InChI=1S/C6H12N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4H,1-3,7H2,(H2,8,9)(H,11,12)/t4-/m0/s1
GMXCYQNZEAEZRP-BYPYZUCNSA-N
CSID:113327, http://www.chemspider.com/Chemical-Structure.113327.html (accessed 08:41, Apr 25, 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) = -2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.50 (Adapted Stein & Brown method) Melting Pt (deg C): 292.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.17E-009 (Modified Grain method) Subcooled liquid VP: 6.83E-006 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): 7.643e+004 log Kow used: -2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3705e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.323E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.64 (KowWin est) Log Kaw used: -14.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8845 Biowin2 (Non-Linear Model) : 0.8899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1723 (weeks ) Biowin4 (Primary Survey Model) : 4.0051 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4643 Biowin6 (MITI Non-Linear Model): 0.2956 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1123 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): 0.000911 Pa (6.83E-006 mm Hg) Log Koa (Koawin est ): 12.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00329 Octanol/air (Koa) model: 0.254 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.106 Mackay model : 0.209 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.1387 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.033 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.66 Log Koc: 1.730 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: -2.64 (estimated) Volatilization from Water: Henry LC: 5.43E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.479E+013 hours (6.163E+011 days) Half-Life from Model Lake : 1.614E+014 hours (6.723E+012 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 1.64e-009 4.07 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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