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(2E)-3-[4-(Diethylamino)-2-hydroxyphenyl]-2-methylacrylate
CCN(CC)c1ccc(c(c1)O)/C=C(\C)/C(=O)[O-]
InChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/p-1/b10-8+
JAEWDFYDSACHDN-CSKARUKUSA-M
CSID:4450318, http://www.chemspider.com/Chemical-Structure.4450318.html (accessed 15:19, Apr 26, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.68 (Adapted Stein & Brown method) Melting Pt (deg C): 154.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-007 (Modified Grain method) Subcooled liquid VP: 2.14E-006 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): 180.4 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 297.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.91E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.873E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -11.617 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6121 Biowin2 (Non-Linear Model) : 0.2310 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8144 (weeks ) Biowin4 (Primary Survey Model) : 3.6253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2619 Biowin6 (MITI Non-Linear Model): 0.0703 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5178 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): 0.000285 Pa (2.14E-006 mm Hg) Log Koa (Koawin est ): 14.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0105 Octanol/air (Koa) model: 90.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.275 Mackay model : 0.457 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.9180 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.516 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.366 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 229.6 Log Koc: 2.361 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: 2.95 (estimated) Volatilization from Water: Henry LC: 5.91E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.564E+010 hours (6.518E+008 days) Half-Life from Model Lake : 1.706E+011 hours (7.11E+009 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 1.52e-006 0.682 1000 Water 17 360 1000 Soil 82.8 720 1000 Sediment 0.259 3.24e+003 0 Persistence Time: 773 hr
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