Try beta.chemspider
- 1 of 3 defined stereocentres
Ethyl {[4-(2-{[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)phenoxy]methyl}ethylphosphinate
O=P(OCC)(CC)COc1ccc(cc1)CC(NC[C@H](O)c2cc(O)c(O)cc2)C
InChI=1S/C22H32NO6P/c1-4-29-30(27,5-2)15-28-19-9-6-17(7-10-19)12-16(3)23-14-22(26)18-8-11-20(24)21(25)13-18/h6-11,13,16,22-26H,4-5,12,14-15H2,1-3H3/t16?,22-,30?/m0/s1
YVTXCYPZACNSNR-PXVJAXDKSA-N
CSID:8064959, http://www.chemspider.com/Chemical-Structure.8064959.html (accessed 09:38, Apr 25, 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-010 (Modified Grain method) Subcooled liquid VP: 7.58E-010 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): 4769 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.2371e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Esters (phosphate) Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.90E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.149E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -22.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2700 Biowin2 (Non-Linear Model) : 0.9751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3966 (weeks-months) Biowin4 (Primary Survey Model) : 3.4773 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0691 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4283 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): 1.01E-007 Pa (7.58E-010 mm Hg) Log Koa (Koawin est ): 23.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 1.55E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.7079 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.603 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 823.7 Log Koc: 2.916 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 = -0.303 (BCF = 0.4982) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 8.9E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.376E+021 hours (5.733E+019 days) Half-Life from Model Lake : 1.501E+022 hours (6.254E+020 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.22e-014 1.21 1000 Water 35.5 900 1000 Soil 64.4 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.14e+003 hr
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