N,N'-1,6-Hexanediyldicyclohexanecarboxamide
C1CCC(CC1)C(=O)NCCCCCCNC(=O)C2CCCCC2
InChI=1S/C20H36N2O2/c23-19(17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(24)18-13-7-4-8-14-18/h17-18H,1-16H2,(H,21,23)(H,22,24)
CHGOZHAGSCNXEZ-UHFFFAOYSA-N
CSID:4164720, http://www.chemspider.com/Chemical-Structure.4164720.html (accessed 06:22, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.22 (Adapted Stein & Brown method) Melting Pt (deg C): 229.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-011 (Modified Grain method) Subcooled liquid VP: 3.1E-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): 0.6306 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94.382 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.362E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -8.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0076 Biowin2 (Non-Linear Model) : 0.9737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3471 (weeks-months) Biowin4 (Primary Survey Model) : 3.7731 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4829 Biowin6 (MITI Non-Linear Model): 0.3243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2650 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): 4.13E-007 Pa (3.1E-009 mm Hg) Log Koa (Koawin est ): 12.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26 Octanol/air (Koa) model: 2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.8749 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.257 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.027E+005 Log Koc: 5.011 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 = 2.973 (BCF = 939.2) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 1.77E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.068E+006 hours (2.528E+005 days) Half-Life from Model Lake : 6.62E+007 hours (2.758E+006 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.0984 4.51 1000 Water 11.9 900 1000 Soil 71.6 1.8e+003 1000 Sediment 16.4 8.1e+003 0 Persistence Time: 1.5e+003 hr
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