Try beta.chemspider
- Double-bond stereo
5-[(1E)-3-Hydroxy-1-buten-1-yl]-4-{[4-(methoxymethyl)phenyl]amino}dihydro-2(3H)-furanone
CC(/C=C/C1C(CC(=O)O1)Nc2ccc(cc2)COC)O
InChI=1S/C16H21NO4/c1-11(18)3-8-15-14(9-16(19)21-15)17-13-6-4-12(5-7-13)10-20-2/h3-8,11,14-15,17-18H,9-10H2,1-2H3/b8-3+
HYRHDNDBYPEHPQ-FPYGCLRLSA-N
CSID:4943222, http://www.chemspider.com/Chemical-Structure.4943222.html (accessed 13:03, May 8, 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) = 0.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.21 (Adapted Stein & Brown method) Melting Pt (deg C): 165.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-010 (Modified Grain method) Subcooled liquid VP: 1.04E-008 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): 7193 log Kow used: 0.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.983E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.33 (KowWin est) Log Kaw used: -12.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3606 Biowin2 (Non-Linear Model) : 0.2197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7119 (weeks-months) Biowin4 (Primary Survey Model) : 3.6677 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1783 Biowin6 (MITI Non-Linear Model): 0.0311 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2966 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): 1.39E-006 Pa (1.04E-008 mm Hg) Log Koa (Koawin est ): 12.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16 Octanol/air (Koa) model: 1.71 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.1358 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 149.7358 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.903 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.857 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): 0.991 (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: 0.33 (estimated) Volatilization from Water: Henry LC: 7.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.329E+011 hours (5.537E+009 days) Half-Life from Model Lake : 1.45E+012 hours (6.041E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 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 1.03e-005 0.974 1000 Water 45 900 1000 Soil 54.9 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 992 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight