- Double-bond stereo
Methyl 5-(iodomethyl)-1-isopropyl-2-[(3E)-3-penten-1-yl]-4,5-dihydro-1H-pyrrole-3-carboxylate
ICC1N(/C(=C(/C(=O)OC)C1)CC/C=C/C)C(C)C
InChI=1S/C15H24INO2/c1-5-6-7-8-14-13(15(18)19-4)9-12(10-16)17(14)11(2)3/h5-6,11-12H,7-10H2,1-4H3/b6-5+
NKOYELRZONZNBT-AATRIKPKSA-N
CSID:9233071, http://www.chemspider.com/Chemical-Structure.9233071.html (accessed 12:01, Mar 29, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.92 (Adapted Stein & Brown method) Melting Pt (deg C): 126.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-006 (Modified Grain method) Subcooled liquid VP: 4.19E-005 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): 4.412 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.534E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -5.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6453 Biowin2 (Non-Linear Model) : 0.7944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5492 (weeks-months) Biowin4 (Primary Survey Model) : 3.5135 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0076 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0184 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): 0.00559 Pa (4.19E-005 mm Hg) Log Koa (Koawin est ): 10.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000537 Octanol/air (Koa) model: 0.00568 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.019 Mackay model : 0.0412 Octanol/air (Koa) model: 0.312 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.4052 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 116.0051 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.184 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.106 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0301 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5754 Log Koc: 3.760 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 = 2.897 (BCF = 789.1) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 4.95E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.298E+004 hours (957.3 days) Half-Life from Model Lake : 2.508E+005 hours (1.045E+004 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 0.0299 0.859 1000 Water 13.9 900 1000 Soil 70.8 1.8e+003 1000 Sediment 15.3 8.1e+003 0 Persistence Time: 1.29e+003 hr
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