Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-Ammonio-5-(2-naphthylamino)-5-oxopentanoate
[O-]C(=O)[C@@H]([NH3+])CCC(=O)Nc2ccc1c(cccc1)c2
InChI=1S/C15H16N2O3/c16-13(15(19)20)7-8-14(18)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,18)(H,19,20)/t13-/m0/s1
XWCSDVVHAXLZNL-ZDUSSCGKSA-N
CSID:5324026, http://www.chemspider.com/Chemical-Structure.5324026.html (accessed 01:30, May 3, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.79 (Adapted Stein & Brown method) Melting Pt (deg C): 312.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-012 (Modified Grain method) Subcooled liquid VP: 2.66E-009 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): 58.96 log Kow used: -1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 276.48 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 : 1.62E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.480E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.06 (KowWin est) Log Kaw used: -15.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0546 Biowin2 (Non-Linear Model) : 0.9730 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9322 (weeks ) Biowin4 (Primary Survey Model) : 4.0891 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3488 Biowin6 (MITI Non-Linear Model): 0.1193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1496 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): 3.55E-007 Pa (2.66E-009 mm Hg) Log Koa (Koawin est ): 14.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46 Octanol/air (Koa) model: 32.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.0536 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.709 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1045 Log Koc: 3.019 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: -1.06 (estimated) Volatilization from Water: Henry LC: 1.62E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.964E+013 hours (2.485E+012 days) Half-Life from Model Lake : 6.506E+014 hours (2.711E+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 3.14e-007 1.42 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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