Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-4-[(2,5-Dimethoxyphenyl)amino]-2-[(2-methoxyethyl)ammonio]-4-oxobutanoate
[O-]C(=O)[C@H]([NH2+]CCOC)CC(=O)Nc1cc(OC)ccc1OC
InChI=1S/C15H22N2O6/c1-21-7-6-16-12(15(19)20)9-14(18)17-11-8-10(22-2)4-5-13(11)23-3/h4-5,8,12,16H,6-7,9H2,1-3H3,(H,17,18)(H,19,20)/t12-/m1/s1
PHYMTQWMZLTVRZ-GFCCVEGCSA-N
CSID:5908521, http://www.chemspider.com/Chemical-Structure.5908521.html (accessed 15:06, Jun 16, 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) = -2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.39 (Adapted Stein & Brown method) Melting Pt (deg C): 313.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-012 (Modified Grain method) Subcooled liquid VP: 2.28E-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): 1145 log Kow used: -2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15979 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 : 1.49E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.988E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.93 (KowWin est) Log Kaw used: -18.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9453 Biowin2 (Non-Linear Model) : 0.9799 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6879 (weeks-months) Biowin4 (Primary Survey Model) : 4.1557 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5977 Biowin6 (MITI Non-Linear Model): 0.2662 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1182 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): 3.04E-007 Pa (2.28E-009 mm Hg) Log Koa (Koawin est ): 15.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87 Octanol/air (Koa) model: 473 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 = 275.5042 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.953 Min 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 : 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: -2.93 (estimated) Volatilization from Water: Henry LC: 1.49E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.099E+016 hours (2.958E+015 days) Half-Life from Model Lake : 7.744E+017 hours (3.227E+016 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 2e-010 0.932 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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