Try beta.chemspider
N~5~-(Diaminomethylene)ornithylglycine
C(CC(C(=O)NCC(=O)O)N)CN=C(N)N
InChI=1S/C8H17N5O3/c9-5(2-1-3-12-8(10)11)7(16)13-4-6(14)15/h5H,1-4,9H2,(H,13,16)(H,14,15)(H4,10,11,12)
XUUXCWCKKCZEAW-UHFFFAOYSA-N
CSID:4251526, http://www.chemspider.com/Chemical-Structure.4251526.html (accessed 11:04, 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) = -2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.71 (Adapted Stein & Brown method) Melting Pt (deg C): 306.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-011 (Modified Grain method) Subcooled liquid VP: 3.73E-008 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): 2.478e+005 log Kow used: -2.61 (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 : 1.22E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.266E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.61 (KowWin est) Log Kaw used: -21.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0741 Biowin2 (Non-Linear Model) : 0.9848 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0230 (weeks ) Biowin4 (Primary Survey Model) : 4.1484 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5122 Biowin6 (MITI Non-Linear Model): 0.3108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5704 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): 4.97E-006 Pa (3.73E-008 mm Hg) Log Koa (Koawin est ): 18.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.603 Octanol/air (Koa) model: 1.21E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.5781 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.343 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.75 Log Koc: 1.515 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: -2.61 (estimated) Volatilization from Water: Henry LC: 1.22E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.298E+019 hours (3.041E+018 days) Half-Life from Model Lake : 7.961E+020 hours (3.317E+019 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-014 2.69 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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