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N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-1-adamantanecarboxamide
O=C(NCCOc1cc(ccc1C(C)C)C)C24CC3CC(CC(C2)C3)C4
InChI=1S/C23H33NO2/c1-15(2)20-5-4-16(3)8-21(20)26-7-6-24-22(25)23-12-17-9-18(13-23)11-19(10-17)14-23/h4-5,8,15,17-19H,6-7,9-14H2,1-3H3,(H,24,25)
LQDRGIKOQSTTLT-UHFFFAOYSA-N
CSID:5554338, http://www.chemspider.com/Chemical-Structure.5554338.html (accessed 21:48, May 10, 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) = 6.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.55 (Adapted Stein & Brown method) Melting Pt (deg C): 204.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-010 (Modified Grain method) Subcooled liquid VP: 7.56E-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): 0.03497 log Kow used: 6.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.035431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.277E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.11 (KowWin est) Log Kaw used: -7.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8458 Biowin2 (Non-Linear Model) : 0.9114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9394 (months ) Biowin4 (Primary Survey Model) : 3.3269 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3556 Biowin6 (MITI Non-Linear Model): 0.0935 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3363 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): 1.01E-005 Pa (7.56E-008 mm Hg) Log Koa (Koawin est ): 13.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.298 Octanol/air (Koa) model: 23.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.915 Mackay model : 0.96 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.3872 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.032 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.616E+005 Log Koc: 5.664 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 = 4.002 (BCF = 1.005e+004) log Kow used: 6.11 (estimated) Volatilization from Water: Henry LC: 3.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.325E+006 hours (1.385E+005 days) Half-Life from Model Lake : 3.627E+007 hours (1.511E+006 days) Removal In Wastewater Treatment: Total removal: 92.57 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.80 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 0.00863 2.06 1000 Water 2.35 1.44e+003 1000 Soil 44.1 2.88e+003 1000 Sediment 53.5 1.3e+004 0 Persistence Time: 4.76e+003 hr
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