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2-[2-(4-Chlorophenyl)adamantan-2-yl]-N-(2-hydroxyethyl)acetamide
c1cc(ccc1C2(C3CC4CC(C3)CC2C4)CC(=O)NCCO)Cl
InChI=1S/C20H26ClNO2/c21-18-3-1-15(2-4-18)20(12-19(24)22-5-6-23)16-8-13-7-14(10-16)11-17(20)9-13/h1-4,13-14,16-17,23H,5-12H2,(H,22,24)
OGOUTJBZNBTLDZ-UHFFFAOYSA-N
CSID:2763725, http://www.chemspider.com/Chemical-Structure.2763725.html (accessed 07:06, Jun 13, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.47 (Adapted Stein & Brown method) Melting Pt (deg C): 213.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-012 (Modified Grain method) Subcooled liquid VP: 1.68E-010 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): 1.763 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.336E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -11.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5845 Biowin2 (Non-Linear Model) : 0.1346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1174 (months ) Biowin4 (Primary Survey Model) : 3.3619 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3683 Biowin6 (MITI Non-Linear Model): 0.0468 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0815 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): 2.24E-008 Pa (1.68E-010 mm Hg) Log Koa (Koawin est ): 15.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 134 Octanol/air (Koa) model: 853 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.3837 E-12 cm3/molecule-sec Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.344 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.207E+004 Log Koc: 4.344 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 = 1.859 (BCF = 72.2) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 1.04E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.05E+010 hours (4.375E+008 days) Half-Life from Model Lake : 1.145E+011 hours (4.773E+009 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.00344 6.69 1000 Water 8.36 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.78 1.3e+004 0 Persistence Time: 2.93e+003 hr
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