- 2 of 2 defined stereocentres
(2R)-3-{[(1S)-1-Aminoethyl](hydroxy)phosphoryl}-2-methylpropanoic acid
O=C(O)[C@H](CP(=O)(O)[C@H](N)C)C
InChI=1S/C6H14NO4P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t4-,5-/m0/s1
XXVGIEKADYFHOF-WHFBIAKZSA-N
CSID:8618059, http://www.chemspider.com/Chemical-Structure.8618059.html (accessed 12:12, Oct 2, 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) = -4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.52 (Adapted Stein & Brown method) Melting Pt (deg C): 270.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-011 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 1e+006 log Kow used: -4.72 (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 : 3.50E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.985E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.72 (KowWin est) Log Kaw used: -14.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8812 Biowin2 (Non-Linear Model) : 0.8798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1569 (weeks ) Biowin4 (Primary Survey Model) : 3.9950 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2949 Biowin6 (MITI Non-Linear Model): 0.1203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7353 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): 1.79E-006 Pa (1.34E-008 mm Hg) Log Koa (Koawin est ): 10.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68 Octanol/air (Koa) model: 0.00327 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.207 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.9750 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.987 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.45 Log Koc: 1.728 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: -4.72 (estimated) Volatilization from Water: Henry LC: 3.5E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.337E+013 hours (9.737E+011 days) Half-Life from Model Lake : 2.549E+014 hours (1.062E+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 1.04e-007 5.97 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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