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- Double-bond stereo
N-{(1Z)-1-[2-Hydroxy-3-(methoxycarbonyl)-4,4-dimethyl-6-oxo-2-cyclohexen-1-ylidene]butyl}glycine
CCC/C(=C\1/C(=O)CC(C(=C1O)C(=O)OC)(C)C)/NCC(=O)O
InChI=1S/C16H23NO6/c1-5-6-9(17-8-11(19)20)12-10(18)7-16(2,3)13(14(12)21)15(22)23-4/h17,21H,5-8H2,1-4H3,(H,19,20)/b12-9+
UYRWPKLPJVANKV-FMIVXFBMSA-N
CSID:21338659, http://www.chemspider.com/Chemical-Structure.21338659.html (accessed 15:22, 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) = -1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.04 (Adapted Stein & Brown method) Melting Pt (deg C): 316.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.65E-016 (Modified Grain method) Subcooled liquid VP: 1.83E-012 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): 684.7 log Kow used: -1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 450.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Aliphatic Amines-acid Vinyl/Allyl Ketones-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.034E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.13 (KowWin est) Log Kaw used: -15.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9750 Biowin2 (Non-Linear Model) : 0.9594 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9348 (weeks ) Biowin4 (Primary Survey Model) : 3.9899 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8185 Biowin6 (MITI Non-Linear Model): 0.5667 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4183 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.44E-010 Pa (1.83E-012 mm Hg) Log Koa (Koawin est ): 14.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+004 Octanol/air (Koa) model: 132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.2034 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.915 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 1 (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]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.13 (estimated) Volatilization from Water: Henry LC: 3.38E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.124E+014 hours (1.302E+013 days) Half-Life from Model Lake : 3.409E+015 hours (1.42E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 9.73e-005 1.36 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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