- Charge
- 1 of 1 defined stereocentres
(2S)-5-{[(Allylamino)(ammonio)methylene]amino}-2-ammoniopentanoate
C=CCNC(=[NH2+])NCCC[C@@H](C(=O)[O-])[NH3+]
InChI=1S/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1
ZPQWZDPOLXVMOU-ZETCQYMHSA-O
CSID:4450018, http://www.chemspider.com/Chemical-Structure.4450018.html (accessed 11:34, 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) = -7.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.15 (Adapted Stein & Brown method) Melting Pt (deg C): 320.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.9E-014 (Modified Grain method) Subcooled liquid VP: 1.25E-010 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): 1e+006 log Kow used: -7.11 (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 : 3.34E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.671E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.11 (KowWin est) Log Kaw used: -22.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.755 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8716 Biowin2 (Non-Linear Model) : 0.8462 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1125 (weeks ) Biowin4 (Primary Survey Model) : 3.9660 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4424 Biowin6 (MITI Non-Linear Model): 0.2931 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4800 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): 1.67E-008 Pa (1.25E-010 mm Hg) Log Koa (Koawin est ): 15.755 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 180 Octanol/air (Koa) model: 1.4E+003 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 = 170.6601 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.752 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 137.1 Log Koc: 2.137 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: -7.11 (estimated) Volatilization from Water: Henry LC: 3.34E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.572E+021 hours (1.072E+020 days) Half-Life from Model Lake : 2.806E+022 hours (1.169E+021 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 1.44e-013 1.41 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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