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2-{[2-(1-Cyclohexen-1-yl)ethyl]amino}-2-oxoethyl 3-iodobenzoate
c1cc(cc(c1)I)C(=O)OCC(=O)NCCC2=CCCCC2
InChI=1S/C17H20INO3/c18-15-8-4-7-14(11-15)17(21)22-12-16(20)19-10-9-13-5-2-1-3-6-13/h4-5,7-8,11H,1-3,6,9-10,12H2,(H,19,20)
AQEPSXCTIIIZKW-UHFFFAOYSA-N
CSID:1768275, http://www.chemspider.com/Chemical-Structure.1768275.html (accessed 22:10, Apr 23, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.55 (Adapted Stein & Brown method) Melting Pt (deg C): 210.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-010 (Modified Grain method) Subcooled liquid VP: 3.77E-008 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): 0.1047 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.2312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.32E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.124E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -8.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1765 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3270 (weeks-months) Biowin4 (Primary Survey Model) : 3.5588 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1647 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4173 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): 5.03E-006 Pa (3.77E-008 mm Hg) Log Koa (Koawin est ): 13.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.597 Octanol/air (Koa) model: 12.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.979 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.7941 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.225 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.098E+004 Log Koc: 4.041 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.042E-001 L/mol-sec Kb Half-Life at pH 8: 15.910 days Kb Half-Life at pH 7: 159.104 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.253 (BCF = 1789) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 6.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.883E+007 hours (7.847E+005 days) Half-Life from Model Lake : 2.054E+008 hours (8.56E+006 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 0.00687 0.507 1000 Water 8.81 900 1000 Soil 64.6 1.8e+003 1000 Sediment 26.6 8.1e+003 0 Persistence Time: 1.9e+003 hr
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