- Double-bond stereo
5-[(1E)-3-Hydroxy-1-buten-1-yl]-4-{[4-(hydroxymethyl)phenyl]amino}dihydro-2(3H)-furanone
CC(/C=C/C1C(CC(=O)O1)Nc2ccc(cc2)CO)O
InChI=1S/C15H19NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,10,13-14,16-18H,8-9H2,1H3/b7-2+
SNVFXNDFGJQWAO-FARCUNLSSA-N
CSID:4523192, http://www.chemspider.com/Chemical-Structure.4523192.html (accessed 07:28, 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) = 0.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.00 (Adapted Stein & Brown method) Melting Pt (deg C): 182.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-011 (Modified Grain method) Subcooled liquid VP: 9.47E-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): 1.541e+004 log Kow used: 0.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65775 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.138E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.04 (KowWin est) Log Kaw used: -12.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8734 Biowin2 (Non-Linear Model) : 0.9701 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9115 (weeks ) Biowin4 (Primary Survey Model) : 3.8271 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3793 Biowin6 (MITI Non-Linear Model): 0.1254 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1730 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): 1.26E-007 Pa (9.47E-010 mm Hg) Log Koa (Koawin est ): 12.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.8 Octanol/air (Koa) model: 0.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.0178 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 146.6178 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.923 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.875 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 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: 0.04 (estimated) Volatilization from Water: Henry LC: 2.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.149E+010 hours (1.729E+009 days) Half-Life from Model Lake : 4.526E+011 hours (1.886E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000631 0.986 1000 Water 38.5 360 1000 Soil 61.5 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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