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Ethyl 4-({[hydroxy(phenoxy)phosphoryl]methyl}amino)benzoate
CCOC(=O)c1ccc(cc1)NCP(=O)(O)Oc2ccccc2
InChI=1S/C16H18NO5P/c1-2-21-16(18)13-8-10-14(11-9-13)17-12-23(19,20)22-15-6-4-3-5-7-15/h3-11,17H,2,12H2,1H3,(H,19,20)
SAQDMEDRCBESIC-UHFFFAOYSA-N
CSID:2334156, http://www.chemspider.com/Chemical-Structure.2334156.html (accessed 15:05, May 21, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.27 (Adapted Stein & Brown method) Melting Pt (deg C): 90.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-010 (Modified Grain method) Subcooled liquid VP: 7.98E-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): 42.4 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 759.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.00E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.956E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -13.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6564 Biowin2 (Non-Linear Model) : 0.9019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4855 (weeks-months) Biowin4 (Primary Survey Model) : 3.4895 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0739 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0618 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): 1.06E-007 Pa (7.98E-010 mm Hg) Log Koa (Koawin est ): 16.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.2 Octanol/air (Koa) model: 3.74E+003 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 = 27.8918 E-12 cm3/molecule-sec Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.602 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 24.19 Log Koc: 1.384 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.194E-004 L/mol-sec Kb Half-Life at pH 8: 35.456 years Kb Half-Life at pH 7: 354.562 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.331 (BCF = 21.45) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 7E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.532E+012 hours (6.381E+010 days) Half-Life from Model Lake : 1.671E+013 hours (6.962E+011 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 6.12e-006 9.2 1000 Water 14.8 900 1000 Soil 85 1.8e+003 1000 Sediment 0.158 8.1e+003 0 Persistence Time: 1.7e+003 hr
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