Try beta.chemspider
4-Acetyl-1-(2,2-dimethoxyethyl)-5-(3,4-dimethoxyphenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CC(=O)C1=C(C(=O)N(C1c2ccc(c(c2)OC)OC)CC(OC)OC)O
InChI=1S/C18H23NO7/c1-10(20)15-16(11-6-7-12(23-2)13(8-11)24-3)19(18(22)17(15)21)9-14(25-4)26-5/h6-8,14,16,21H,9H2,1-5H3
YUORQLRKGOAZJN-UHFFFAOYSA-N
CSID:2409503, http://www.chemspider.com/Chemical-Structure.2409503.html (accessed 12:42, May 15, 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) = -0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.78 (Adapted Stein & Brown method) Melting Pt (deg C): 220.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.67E-013 (Modified Grain method) Subcooled liquid VP: 5.72E-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): 7956 log Kow used: -0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1934.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.822E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.24 (KowWin est) Log Kaw used: -16.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.847 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5184 Biowin2 (Non-Linear Model) : 0.2340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3414 (weeks-months) Biowin4 (Primary Survey Model) : 3.7680 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4397 Biowin6 (MITI Non-Linear Model): 0.1396 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9403 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): 7.63E-009 Pa (5.72E-011 mm Hg) Log Koa (Koawin est ): 15.847 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 393 Octanol/air (Koa) model: 1.73E+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 = 115.8752 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.108 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec Half-Life = 0.373 Days (at 7E11 mol/cm3) Half-Life = 8.955 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]: 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: -0.24 (estimated) Volatilization from Water: Henry LC: 2E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.596E+014 hours (2.332E+013 days) Half-Life from Model Lake : 6.105E+015 hours (2.544E+014 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 6.28e-007 1.78 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight