- Double-bond stereo
(3Z)-3-[1-(Methoxyamino)ethylidene]-6,6-dimethyldihydro-2H-pyran-2,4(3H)-dione
C/C(=C/1\C(=O)CC(OC1=O)(C)C)/NOC
InChI=1S/C10H15NO4/c1-6(11-14-4)8-7(12)5-10(2,3)15-9(8)13/h11H,5H2,1-4H3/b8-6-
AMIJYISAVCGZSX-VURMDHGXSA-N
CSID:4589343, http://www.chemspider.com/Chemical-Structure.4589343.html (accessed 18:40, Apr 19, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.20 (Adapted Stein & Brown method) Melting Pt (deg C): 110.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-005 (Modified Grain method) Subcooled liquid VP: 0.000124 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): 3443 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2598e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.442E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -9.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6431 Biowin2 (Non-Linear Model) : 0.8681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6336 (weeks-months) Biowin4 (Primary Survey Model) : 3.5934 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6282 Biowin6 (MITI Non-Linear Model): 0.5897 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1565 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): 0.0165 Pa (0.000124 mm Hg) Log Koa (Koawin est ): 10.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000181 Octanol/air (Koa) model: 0.0148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00651 Mackay model : 0.0143 Octanol/air (Koa) model: 0.543 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.1467 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.507 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.46 Log Koc: 1.596 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 = 0.234 (BCF = 1.713) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 6.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.301E+008 hours (5.422E+006 days) Half-Life from Model Lake : 1.42E+009 hours (5.915E+007 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 8.21e-005 2.68 1000 Water 37.9 900 1000 Soil 62 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.1e+003 hr
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