Try beta.chemspider
- Double-bond stereo
Methyl (4Z)-1-[4-(ethoxycarbonyl)phenyl]-4-(2-fluorobenzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CCOC(=O)c1ccc(cc1)N2C(=C(/C(=C/c3ccccc3F)/C2=O)C(=O)OC)C
InChI=1S/C23H20FNO5/c1-4-30-22(27)15-9-11-17(12-10-15)25-14(2)20(23(28)29-3)18(21(25)26)13-16-7-5-6-8-19(16)24/h5-13H,4H2,1-3H3/b18-13-
AKVYAJISWILOCR-AQTBWJFISA-N
CSID:4764460, http://www.chemspider.com/Chemical-Structure.4764460.html (accessed 05:06, May 2, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.28 (Adapted Stein & Brown method) Melting Pt (deg C): 211.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-010 (Modified Grain method) Subcooled liquid VP: 1.42E-008 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): 1.518 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.217E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -11.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3012 Biowin2 (Non-Linear Model) : 0.0768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1137 (months ) Biowin4 (Primary Survey Model) : 3.9339 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4482 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4378 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): 1.89E-006 Pa (1.42E-008 mm Hg) Log Koa (Koawin est ): 15.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58 Octanol/air (Koa) model: 618 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.2729 E-12 cm3/molecule-sec Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.385 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): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8731 Log Koc: 3.941 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.348E-001 L/mol-sec Kb Half-Life at pH 8: 59.507 days Kb Half-Life at pH 7: 1.629 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.227 (BCF = 168.7) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 6.13E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.933E+010 hours (8.052E+008 days) Half-Life from Model Lake : 2.108E+011 hours (8.784E+009 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 2.54e-005 0.415 1000 Water 8.76 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.6 1.3e+004 0 Persistence Time: 2.88e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight