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- Double-bond stereo
Methyl (4Z)-1-[2-(1-cyclohexen-1-yl)ethyl]-4-{[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CCOc1ccc(cc1)n2c(cc(c2C)/C=C\3/C(=C(N(C3=O)CCC4=CCCCC4)C)C(=O)OC)C
InChI=1S/C30H36N2O4/c1-6-36-26-14-12-25(13-15-26)32-20(2)18-24(21(32)3)19-27-28(30(34)35-5)22(4)31(29(27)33)17-16-23-10-8-7-9-11-23/h10,12-15,18-19H,6-9,11,16-17H2,1-5H3/b27-19-
RSEKTZFPVZTZKD-DIBXZPPDSA-N
CSID:4870031, http://www.chemspider.com/Chemical-Structure.4870031.html (accessed 08:07, May 13, 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) = 7.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.82 (Adapted Stein & Brown method) Melting Pt (deg C): 272.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-014 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 0.0004513 log Kow used: 7.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.007123 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.10E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.718E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.35 (KowWin est) Log Kaw used: -15.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1405 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9975 (months ) Biowin4 (Primary Survey Model) : 3.5172 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2888 Biowin6 (MITI Non-Linear Model): 0.0335 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3905 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): 1.84E-009 Pa (1.38E-011 mm Hg) Log Koa (Koawin est ): 23.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+003 Octanol/air (Koa) model: 2.64E+010 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 = 340.6292 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.608 Min Ozone Reaction: OVERALL Ozone Rate Constant = 106.180000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 15.542 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 : 6.869E+006 Log Koc: 6.837 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.336 (BCF = 2.169e+004) log Kow used: 7.35 (estimated) Volatilization from Water: Henry LC: 5.1E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.538E+014 hours (1.057E+013 days) Half-Life from Model Lake : 2.768E+015 hours (1.153E+014 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 1.39e-006 0.193 1000 Water 1.21 1.44e+003 1000 Soil 42.5 2.88e+003 1000 Sediment 56.3 1.3e+004 0 Persistence Time: 6.18e+003 hr
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