- 1 of 1 defined stereocentres
N~5~-(N,N'-Dimethylcarbamimidoyl)-L-ornithine
CN/C(=N\C)/NCCC[C@@H](C(=O)O)N
InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1
HVPFXCBJHIIJGS-LURJTMIESA-N
CSID:147942, http://www.chemspider.com/Chemical-Structure.147942.html (accessed 08:58, Sep 29, 2023)
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) = -2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.45 (Adapted Stein & Brown method) Melting Pt (deg C): 291.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-009 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 1.299e+005 log Kow used: -2.99 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.84E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.937E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.99 (KowWin est) Log Kaw used: -15.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8778 Biowin2 (Non-Linear Model) : 0.8687 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1413 (weeks ) Biowin4 (Primary Survey Model) : 3.9848 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4233 Biowin6 (MITI Non-Linear Model): 0.2252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9531 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): 0.000296 Pa (2.22E-006 mm Hg) Log Koa (Koawin est ): 12.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0101 Octanol/air (Koa) model: 0.695 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.268 Mackay model : 0.448 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.0747 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.717 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.358 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 58.52 Log Koc: 1.767 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: -2.99 (estimated) Volatilization from Water: Henry LC: 8.84E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.419E+013 hours (3.925E+012 days) Half-Life from Model Lake : 1.028E+015 hours (4.281E+013 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 3.87e-010 1.43 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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