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- Double-bond stereo
Methyl (4Z)-4-{[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-1-[2-(1-cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
Cc1cc(c(n1c2cccc(c2)Cl)C)/C=C\3/C(=C(N(C3=O)CCC4=CCCCC4)C)C(=O)OC
InChI=1S/C28H31ClN2O3/c1-18-15-22(19(2)31(18)24-12-8-11-23(29)17-24)16-25-26(28(33)34-4)20(3)30(27(25)32)14-13-21-9-6-5-7-10-21/h8-9,11-12,15-17H,5-7,10,13-14H2,1-4H3/b25-16-
ALKOTRHOHZWPOE-XYGWBWBKSA-N
CSID:4763879, http://www.chemspider.com/Chemical-Structure.4763879.html (accessed 22:06, Apr 28, 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) = 7.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.26 (Adapted Stein & Brown method) Melting Pt (deg C): 264.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.86E-014 (Modified Grain method) Subcooled liquid VP: 3.75E-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): 0.0004506 log Kow used: 7.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.239E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.42 (KowWin est) Log Kaw used: -14.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8307 Biowin2 (Non-Linear Model) : 0.8925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8703 (months ) Biowin4 (Primary Survey Model) : 3.2886 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0785 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9172 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): 5E-009 Pa (3.75E-011 mm Hg) Log Koa (Koawin est ): 22.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 600 Octanol/air (Koa) model: 3.28E+009 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 = 334.4558 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.026 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 : 8.474E+006 Log Koc: 6.928 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 = 4.237 (BCF = 1.726e+004) log Kow used: 7.42 (estimated) Volatilization from Water: Henry LC: 4.81E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.664E+013 hours (1.11E+012 days) Half-Life from Model Lake : 2.906E+014 hours (1.211E+013 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 4.59e-006 0.194 1000 Water 1.2 1.44e+003 1000 Soil 42.4 2.88e+003 1000 Sediment 56.4 1.3e+004 0 Persistence Time: 6.19e+003 hr
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