Try beta.chemspider
- 1 of 1 defined stereocentres
4-[(S)-Amino(carboxy)methyl]benzoic acid
c1cc(ccc1[C@@H](C(=O)O)N)C(=O)O
InChI=1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
VTMJKPGFERYGJF-ZETCQYMHSA-N
CSID:4470944, http://www.chemspider.com/Chemical-Structure.4470944.html (accessed 21:00, 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) = -1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.28 (Adapted Stein & Brown method) Melting Pt (deg C): 295.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-009 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 1.628e+004 log Kow used: -1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8773.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Benzyl Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.101E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.89 (KowWin est) Log Kaw used: -13.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0580 Biowin2 (Non-Linear Model) : 0.9880 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2448 (weeks ) Biowin4 (Primary Survey Model) : 4.0027 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7460 Biowin6 (MITI Non-Linear Model): 0.7169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1171 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): 0.000355 Pa (2.66E-006 mm Hg) Log Koa (Koawin est ): 11.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00846 Octanol/air (Koa) model: 0.0423 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.234 Mackay model : 0.404 Octanol/air (Koa) model: 0.772 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.2844 E-12 cm3/molecule-sec Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.443 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.319 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 164 Log Koc: 2.215 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: -1.89 (estimated) Volatilization from Water: Henry LC: 1.83E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.47E+011 hours (1.862E+010 days) Half-Life from Model Lake : 4.876E+012 hours (2.032E+011 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 7.48e-008 6.89 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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