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N-[1-(Adamantan-1-yl)propyl]-3,4,5-trimethoxybenzamide
CCC(C12CC3CC(C1)CC(C3)C2)NC(=O)c4cc(c(c(c4)OC)OC)OC
InChI=1S/C23H33NO4/c1-5-20(23-11-14-6-15(12-23)8-16(7-14)13-23)24-22(25)17-9-18(26-2)21(28-4)19(10-17)27-3/h9-10,14-16,20H,5-8,11-13H2,1-4H3,(H,24,25)
OULYRSXGOXFOSG-UHFFFAOYSA-N
CSID:2760742, http://www.chemspider.com/Chemical-Structure.2760742.html (accessed 13:47, May 2, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.65 (Adapted Stein & Brown method) Melting Pt (deg C): 215.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-010 (Modified Grain method) Subcooled liquid VP: 1.86E-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): 0.1374 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.420E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -9.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9850 Biowin2 (Non-Linear Model) : 0.9946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9021 (months ) Biowin4 (Primary Survey Model) : 3.5720 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5117 Biowin6 (MITI Non-Linear Model): 0.1506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7827 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): 2.48E-006 Pa (1.86E-008 mm Hg) Log Koa (Koawin est ): 15.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21 Octanol/air (Koa) model: 352 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.1160 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.010 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.576E+005 Log Koc: 5.197 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 = 3.290 (BCF = 1949) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 2.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.467E+008 hours (1.861E+007 days) Half-Life from Model Lake : 4.873E+009 hours (2.031E+008 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.000634 2.02 1000 Water 5.45 1.44e+003 1000 Soil 70 2.88e+003 1000 Sediment 24.5 1.3e+004 0 Persistence Time: 3.71e+003 hr
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