- 1 of 1 defined stereocentres
[(1S)-1-Amino-1-phenylethyl]phosphonic acid
C[C@](c1ccccc1)(N)P(=O)(O)O
InChI=1S/C8H12NO3P/c1-8(9,13(10,11)12)7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H2,10,11,12)/t8-/m0/s1
FWXVKXCQHFDWHU-QMMMGPOBSA-N
CSID:1303666, http://www.chemspider.com/Chemical-Structure.1303666.html (accessed 05:20, Apr 20, 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) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.15 (Adapted Stein & Brown method) Melting Pt (deg C): 83.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.94E-008 (Modified Grain method) Subcooled liquid VP: 2.53E-007 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): 1.289e+005 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5904e+005 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 : 1.34E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.425E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -14.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7498 Biowin2 (Non-Linear Model) : 0.7922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5890 (weeks-months) Biowin4 (Primary Survey Model) : 3.4522 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2561 Biowin6 (MITI Non-Linear Model): 0.0726 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3406 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): 3.37E-005 Pa (2.53E-007 mm Hg) Log Koa (Koawin est ): 14.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0889 Octanol/air (Koa) model: 187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.763 Mackay model : 0.877 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7430 E-12 cm3/molecule-sec Half-Life = 0.415 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.986 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.82 (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: 0.62 (estimated) Volatilization from Water: Henry LC: 1.34E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.197E+012 hours (2.582E+011 days) Half-Life from Model Lake : 6.76E+013 hours (2.817E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 7.97e-009 9.97 1000 Water 43.8 900 1000 Soil 56.1 1.8e+003 1000 Sediment 0.0875 8.1e+003 0 Persistence Time: 1.01e+003 hr
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