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N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-(2-ethylhexyl)succinamide
CCCCC(CC)CNC(=O)CCC(=O)NCCC1=CCCCC1
InChI=1S/C20H36N2O2/c1-3-5-9-17(4-2)16-22-20(24)13-12-19(23)21-15-14-18-10-7-6-8-11-18/h10,17H,3-9,11-16H2,1-2H3,(H,21,23)(H,22,24)
ZTCQQHABWFRBCK-UHFFFAOYSA-N
CSID:4220164, http://www.chemspider.com/Chemical-Structure.4220164.html (accessed 22:36, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.95 (Adapted Stein & Brown method) Melting Pt (deg C): 226.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-011 (Modified Grain method) Subcooled liquid VP: 5.04E-009 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): 0.5978 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.034 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.607E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -7.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1161 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6454 (weeks-months) Biowin4 (Primary Survey Model) : 4.0421 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4442 Biowin6 (MITI Non-Linear Model): 0.3456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2621 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): 6.72E-007 Pa (5.04E-009 mm Hg) Log Koa (Koawin est ): 12.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46 Octanol/air (Koa) model: 0.91 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.1252 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.002 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.868E+004 Log Koc: 4.948 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.994 (BCF = 98.54) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 4.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.582E+006 hours (1.076E+005 days) Half-Life from Model Lake : 2.817E+007 hours (1.174E+006 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.0169 0.485 1000 Water 13.2 900 1000 Soil 67.4 1.8e+003 1000 Sediment 19.4 8.1e+003 0 Persistence Time: 1.32e+003 hr
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