- Double-bond stereo
2-(4-Morpholinyl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoate
Cc1c2c(c(c(c1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O)C(=O)OC2 CopyCopied
InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CopyCopied
RTGDFNSFWBGLEC-SYZQJQIISA-N CopyCopied
CSID:4444535, http://www.chemspider.com/Chemical-Structure.4444535.html (accessed 02:13, May 3, 2016) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.29 (Adapted Stein & Brown method) Melting Pt (deg C): 244.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-013 (Modified Grain method) Subcooled liquid VP: 4.54E-011 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): 40.63 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.653E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -12.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6940 Biowin2 (Non-Linear Model) : 0.9752 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1067 (months ) Biowin4 (Primary Survey Model) : 3.3622 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4997 Biowin6 (MITI Non-Linear Model): 0.1911 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0032 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): 6.05E-009 Pa (4.54E-011 mm Hg) Log Koa (Koawin est ): 16.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 496 Octanol/air (Koa) model: 7.03E+003 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 = 444.8781 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.311 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 4546 Log Koc: 3.658 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 = 2.236 (BCF = 172.2) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 5.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.208E+011 hours (9.202E+009 days) Half-Life from Model Lake : 2.409E+012 hours (1.004E+011 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.000764 0.303 1000 Water 9.17 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 1.72 1.3e+004 0 Persistence Time: 2.71e+003 hr
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