Try beta.chemspider
N-(4-Ethylphenyl)-1-adamantanecarboxamide
CCc1ccc(cc1)NC(=O)C23CC4CC(C2)CC(C4)C3
InChI=1S/C19H25NO/c1-2-13-3-5-17(6-4-13)20-18(21)19-10-14-7-15(11-19)9-16(8-14)12-19/h3-6,14-16H,2,7-12H2,1H3,(H,20,21)
ANKJPQARPUMWOF-UHFFFAOYSA-N
CSID:2067894, http://www.chemspider.com/Chemical-Structure.2067894.html (accessed 23:44, Apr 26, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.08 (Adapted Stein & Brown method) Melting Pt (deg C): 180.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-008 (Modified Grain method) Subcooled liquid VP: 1.44E-006 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): 0.5496 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.92E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.361E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -6.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6935 Biowin2 (Non-Linear Model) : 0.6293 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2317 (months ) Biowin4 (Primary Survey Model) : 3.4223 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1965 Biowin6 (MITI Non-Linear Model): 0.0490 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2508 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): 0.000192 Pa (1.44E-006 mm Hg) Log Koa (Koawin est ): 11.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0156 Octanol/air (Koa) model: 0.0959 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.361 Mackay model : 0.556 Octanol/air (Koa) model: 0.885 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.7391 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.869 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.758E+004 Log Koc: 4.441 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 = 3.308 (BCF = 2032) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 9.92E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.936E+004 hours (4140 days) Half-Life from Model Lake : 1.084E+006 hours (4.517E+004 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.0368 5.74 1000 Water 6.11 1.44e+003 1000 Soil 65.3 2.88e+003 1000 Sediment 28.6 1.3e+004 0 Persistence Time: 3.16e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight