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N-(Adamantan-1-yl)-N'-(3-butoxypropyl)succinamide
CCCCOCCCNC(=O)CCC(=O)NC12CC3CC(C1)CC(C3)C2
InChI=1S/C21H36N2O3/c1-2-3-8-26-9-4-7-22-19(24)5-6-20(25)23-21-13-16-10-17(14-21)12-18(11-16)15-21/h16-18H,2-15H2,1H3,(H,22,24)(H,23,25)
PDHFHMJTFFNFOG-UHFFFAOYSA-N
CSID:3135823, http://www.chemspider.com/Chemical-Structure.3135823.html (accessed 06:33, Apr 25, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.05 (Adapted Stein & Brown method) Melting Pt (deg C): 235.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.89E-012 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 13.25 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 127.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.218E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -10.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5714 Biowin2 (Non-Linear Model) : 0.4765 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3627 (weeks-months) Biowin4 (Primary Survey Model) : 3.8386 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5014 Biowin6 (MITI Non-Linear Model): 0.1903 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6823 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): 2.17E-007 Pa (1.63E-009 mm Hg) Log Koa (Koawin est ): 13.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.8 Octanol/air (Koa) model: 6.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.8560 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.010 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3028 Log Koc: 3.481 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 = 1.628 (BCF = 42.44) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 9.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.224E+009 hours (5.102E+007 days) Half-Life from Model Lake : 1.336E+010 hours (5.565E+008 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.00569 4.02 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.309 8.1e+003 0 Persistence Time: 1.74e+003 hr
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