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N-Hexyl-3-(4-methylphenyl)-1-adamantanecarboxamide
CCCCCCNC(=O)C12CC3CC(C1)CC(C3)(C2)c4ccc(cc4)C
InChI=1S/C24H35NO/c1-3-4-5-6-11-25-22(26)24-15-19-12-20(16-24)14-23(13-19,17-24)21-9-7-18(2)8-10-21/h7-10,19-20H,3-6,11-17H2,1-2H3,(H,25,26)
YIZWGCJJWFMBOJ-UHFFFAOYSA-N
CSID:4295451, http://www.chemspider.com/Chemical-Structure.4295451.html (accessed 19:46, May 21, 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) = 7.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.97 (Adapted Stein & Brown method) Melting Pt (deg C): 204.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.27E-010 (Modified Grain method) Subcooled liquid VP: 7.38E-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): 0.005692 log Kow used: 7.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0055334 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.576E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.04 (KowWin est) Log Kaw used: -6.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5846 Biowin2 (Non-Linear Model) : 0.4143 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1629 (months ) Biowin4 (Primary Survey Model) : 3.4367 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3873 Biowin6 (MITI Non-Linear Model): 0.1321 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0623 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): 9.84E-006 Pa (7.38E-008 mm Hg) Log Koa (Koawin est ): 13.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.305 Octanol/air (Koa) model: 6.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.917 Mackay model : 0.961 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.9085 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.736 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.3E+006 Log Koc: 6.362 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 = 4.750 (BCF = 5.625e+004) log Kow used: 7.04 (estimated) Volatilization from Water: Henry LC: 9.9E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.112E+005 hours (4633 days) Half-Life from Model Lake : 1.213E+006 hours (5.055E+004 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.0377 5.47 1000 Water 1.48 1.44e+003 1000 Soil 34.1 2.88e+003 1000 Sediment 64.4 1.3e+004 0 Persistence Time: 4.93e+003 hr
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