Try beta.chemspider
- Double-bond stereo
Ethyl 4-{(Z)-[1-(4-biphenylyl)-2-oxo-5-phenyl-1,2-dihydro-3H-pyrrol-3-ylidene]methyl}benzoate
CCOC(=O)c1ccc(cc1)/C=C\2/C=C(N(C2=O)c3ccc(cc3)c4ccccc4)c5ccccc5
InChI=1S/C32H25NO3/c1-2-36-32(35)27-15-13-23(14-16-27)21-28-22-30(26-11-7-4-8-12-26)33(31(28)34)29-19-17-25(18-20-29)24-9-5-3-6-10-24/h3-22H,2H2,1H3/b28-21-
XGLRISGTDVVTCR-HFTWOUSFSA-N
CSID:1368130, http://www.chemspider.com/Chemical-Structure.1368130.html (accessed 02:48, Jul 4, 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) = 6.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.12 (Adapted Stein & Brown method) Melting Pt (deg C): 284.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-015 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 0.001179 log Kow used: 6.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00055091 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.70E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.105E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.98 (KowWin est) Log Kaw used: -11.502 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1636 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2871 (weeks-months) Biowin4 (Primary Survey Model) : 3.6116 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0103 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0419 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): 3.95E-010 Pa (2.96E-012 mm Hg) Log Koa (Koawin est ): 18.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.6E+003 Octanol/air (Koa) model: 7.45E+005 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 = 70.9451 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.809 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min 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 : 9.528E+006 Log Koc: 6.979 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.159E-002 L/mol-sec Kb Half-Life at pH 8: 192.878 days Kb Half-Life at pH 7: 5.281 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.678 (BCF = 4.768e+004) log Kow used: 6.98 (estimated) Volatilization from Water: Henry LC: 7.7E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.651E+010 hours (6.88E+008 days) Half-Life from Model Lake : 1.801E+011 hours (7.505E+009 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.00342 0.221 1000 Water 2.16 900 1000 Soil 29.3 1.8e+003 1000 Sediment 68.6 8.1e+003 0 Persistence Time: 3.02e+003 hr
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