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- 1 of 1 defined stereocentres
5-(Carbamimidoyloxy)-L-norvaline
[H]/N=C(\N)/OCCC[C@@H](C(=O)O)N
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-12-6(8)9/h4H,1-3,7H2,(H3,8,9)(H,10,11)/t4-/m0/s1
WJGYUTHBDPPYCA-BYPYZUCNSA-N
CSID:165900, http://www.chemspider.com/Chemical-Structure.165900.html (accessed 20:23, Apr 26, 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) = -3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.91 (Adapted Stein & Brown method) Melting Pt (deg C): 295.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-009 (Modified Grain method) Subcooled liquid VP: 2.57E-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): 8.11e+005 log Kow used: -3.76 (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 Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.50E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.106E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.76 (KowWin est) Log Kaw used: -14.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8907 Biowin2 (Non-Linear Model) : 0.9067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2011 (weeks ) Biowin4 (Primary Survey Model) : 4.0238 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5030 Biowin6 (MITI Non-Linear Model): 0.3792 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1123 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000343 Pa (2.57E-006 mm Hg) Log Koa (Koawin est ): 10.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00875 Octanol/air (Koa) model: 0.011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.24 Mackay model : 0.412 Octanol/air (Koa) model: 0.468 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.6055 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.792 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -3.76 (estimated) Volatilization from Water: Henry LC: 9.5E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.157E+012 hours (3.399E+011 days) Half-Life from Model Lake : 8.899E+013 hours (3.708E+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 3.95e-009 3.59 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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