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N-[4-(Ethylsulfanyl)phenyl]-1-adamantanecarboxamide
CCSc1ccc(cc1)NC(=O)C23CC4CC(C2)CC(C4)C3
InChI=1S/C19H25NOS/c1-2-22-17-5-3-16(4-6-17)20-18(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,2,7-12H2,1H3,(H,20,21)
KMPWRYWCGCHIRT-UHFFFAOYSA-N
CSID:2200766, http://www.chemspider.com/Chemical-Structure.2200766.html (accessed 18:40, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.34 (Adapted Stein & Brown method) Melting Pt (deg C): 195.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-009 (Modified Grain method) Subcooled liquid VP: 2.16E-007 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): 0.3218 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.084517 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.437E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -7.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6236 Biowin2 (Non-Linear Model) : 0.3768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2357 (months ) Biowin4 (Primary Survey Model) : 3.4446 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2062 Biowin6 (MITI Non-Linear Model): 0.0343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1031 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): 2.88E-005 Pa (2.16E-007 mm Hg) Log Koa (Koawin est ): 13.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.104 Octanol/air (Koa) model: 4.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.79 Mackay model : 0.893 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.5888 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.945 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.086E+004 Log Koc: 4.706 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 = 3.349 (BCF = 2234) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 2.62E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.969E+006 hours (1.654E+005 days) Half-Life from Model Lake : 4.33E+007 hours (1.804E+006 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.00545 5.89 1000 Water 5.18 1.44e+003 1000 Soil 67.3 2.88e+003 1000 Sediment 27.5 1.3e+004 0 Persistence Time: 3.76e+003 hr
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