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N-(Adamantan-2-yl)-3,4,5-trimethoxybenzamide
COc1cc(cc(c1OC)OC)C(=O)NC2C3CC4CC(C3)CC2C4
InChI=1S/C20H27NO4/c1-23-16-9-15(10-17(24-2)19(16)25-3)20(22)21-18-13-5-11-4-12(7-13)8-14(18)6-11/h9-14,18H,4-8H2,1-3H3,(H,21,22)
XEIIGUWVHKMGAN-UHFFFAOYSA-N
CSID:2498228, http://www.chemspider.com/Chemical-Structure.2498228.html (accessed 09:46, May 4, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.59 (Adapted Stein & Brown method) Melting Pt (deg C): 204.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-009 (Modified Grain method) Subcooled liquid VP: 7.99E-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): 4.173 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42701 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.111E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -10.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1890 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2072 (months ) Biowin4 (Primary Survey Model) : 3.7861 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5753 Biowin6 (MITI Non-Linear Model): 0.1469 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0301 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): 1.07E-005 Pa (7.99E-008 mm Hg) Log Koa (Koawin est ): 14.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.282 Octanol/air (Koa) model: 30.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.9969 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.003 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5764 Log Koc: 3.761 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 = 2.184 (BCF = 152.9) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 1.1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.893E+008 hours (4.122E+007 days) Half-Life from Model Lake : 1.079E+010 hours (4.497E+008 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 8.32e-005 2.01 1000 Water 8.82 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.42 1.3e+004 0 Persistence Time: 2.87e+003 hr
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