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- Double-bond stereo
Methyl (4Z)-1-isobutyl-2-methyl-5-oxo-4-(4-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethoxy}benzylidene)-4,5-dihydro-1H-pyrrole-3-carboxylate
CC1=C(/C(=C/c2ccc(cc2)OCC(=O)NCC3CCCO3)/C(=O)N1CC(C)C)C(=O)OC
InChI=1S/C25H32N2O6/c1-16(2)14-27-17(3)23(25(30)31-4)21(24(27)29)12-18-7-9-19(10-8-18)33-15-22(28)26-13-20-6-5-11-32-20/h7-10,12,16,20H,5-6,11,13-15H2,1-4H3,(H,26,28)/b21-12-
SHDBUEASFZJNBD-MTJSOVHGSA-N
CSID:4691589, http://www.chemspider.com/Chemical-Structure.4691589.html (accessed 19:30, May 21, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.36 (Adapted Stein & Brown method) Melting Pt (deg C): 274.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-014 (Modified Grain method) Subcooled liquid VP: 9.84E-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): 5.248 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 555.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.980E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -16.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9092 Biowin2 (Non-Linear Model) : 0.9919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1553 (months ) Biowin4 (Primary Survey Model) : 3.8963 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3575 Biowin6 (MITI Non-Linear Model): 0.0539 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3891 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): 1.31E-009 Pa (9.84E-012 mm Hg) Log Koa (Koawin est ): 18.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.29E+003 Octanol/air (Koa) model: 1.93E+006 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 = 97.8534 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.312 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6463 Log Koc: 3.810 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 = 1.475 (BCF = 29.83) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 2.06E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.073E+014 hours (2.53E+013 days) Half-Life from Model Lake : 6.625E+015 hours (2.76E+014 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 1.91e-006 0.373 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.194 1.3e+004 0 Persistence Time: 2.59e+003 hr
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