Try beta.chemspider
- Double-bond stereo
Ethyl (4Z)-4-(2,5-dimethoxybenzylidene)-2-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrrole-3-carboxylate
CCOC(=O)C\1=C(N(C(=O)/C1=C\c2cc(ccc2OC)OC)c3ccccc3)C
InChI=1S/C23H23NO5/c1-5-29-23(26)21-15(2)24(17-9-7-6-8-10-17)22(25)19(21)14-16-13-18(27-3)11-12-20(16)28-4/h6-14H,5H2,1-4H3/b19-14-
QGUPEVVBZDUSRG-RGEXLXHISA-N
CSID:4451682, http://www.chemspider.com/Chemical-Structure.4451682.html (accessed 22:25, Jun 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.65 (Adapted Stein & Brown method) Melting Pt (deg C): 225.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-011 (Modified Grain method) Subcooled liquid VP: 5.13E-009 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): 1.488 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.249E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -11.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3365 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3215 (weeks-months) Biowin4 (Primary Survey Model) : 3.8736 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5255 Biowin6 (MITI Non-Linear Model): 0.2045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1150 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): 6.84E-007 Pa (5.13E-009 mm Hg) Log Koa (Koawin est ): 15.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39 Octanol/air (Koa) model: 1.79E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.3089 E-12 cm3/molecule-sec Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.363 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 Min Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5829 Log Koc: 3.766 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.324 (BCF = 210.9) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 2.85E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.075E+010 hours (1.698E+009 days) Half-Life from Model Lake : 4.445E+011 hours (1.852E+010 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 5.34e-005 0.399 1000 Water 11.1 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.21 8.1e+003 0 Persistence Time: 1.88e+003 hr
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