Try beta.chemspider
- 1 of 2 defined stereocentres
Dimethyl [(1S)-2-amino-1-hydroxy-3-phenylpropyl]phosphonate
O=P(OC)(OC)[C@H](O)C(N)Cc1ccccc1
InChI=1S/C11H18NO4P/c1-15-17(14,16-2)11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10-11,13H,8,12H2,1-2H3/t10?,11-/m0/s1
IMNYTTLPHHDDDP-DTIOYNMSSA-N
CSID:9911742, http://www.chemspider.com/Chemical-Structure.9911742.html (accessed 00:05, Jul 5, 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) = -1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.40 (Adapted Stein & Brown method) Melting Pt (deg C): 82.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-007 (Modified Grain method) Subcooled liquid VP: 9.66E-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): 1e+006 log Kow used: -1.20 (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 Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.278E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.20 (KowWin est) Log Kaw used: -13.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1194 Biowin2 (Non-Linear Model) : 0.9808 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7578 (weeks ) Biowin4 (Primary Survey Model) : 3.5828 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0202 Biowin6 (MITI Non-Linear Model): 0.0194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2745 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): 0.000129 Pa (9.66E-007 mm Hg) Log Koa (Koawin est ): 12.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0233 Octanol/air (Koa) model: 0.568 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.457 Mackay model : 0.651 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.3573 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.878 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.554 (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: -1.20 (estimated) Volatilization from Water: Henry LC: 6.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.411E+012 hours (5.88E+010 days) Half-Life from Model Lake : 1.539E+013 hours (6.415E+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 2.98e-008 3.76 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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