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N-[2-(Adamantan-1-yl)ethyl]-6,7-dimethyl-4-oxatricyclo[4.3.0.0~3,7~]nonane-3-carboxamide
CC12CCC3C1(COC2(C3)C(=O)NCCC45CC6CC(C4)CC(C6)C5)C
InChI=1S/C23H35NO2/c1-20-14-26-23(13-18(20)3-4-21(20,23)2)19(25)24-6-5-22-10-15-7-16(11-22)9-17(8-15)12-22/h15-18H,3-14H2,1-2H3,(H,24,25)
ALYHAIIAZZTOFX-UHFFFAOYSA-N
CSID:2172150, http://www.chemspider.com/Chemical-Structure.2172150.html (accessed 16:02, May 16, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.89 (Adapted Stein & Brown method) Melting Pt (deg C): 194.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-009 (Modified Grain method) Subcooled liquid VP: 2.49E-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): 0.371 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.174E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -7.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.666 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2956 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4977 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9138 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3937 Biowin6 (MITI Non-Linear Model): 0.0644 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4755 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): 3.32E-005 Pa (2.49E-007 mm Hg) Log Koa (Koawin est ): 12.666 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0904 Octanol/air (Koa) model: 1.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.765 Mackay model : 0.878 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.9061 E-12 cm3/molecule-sec Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.063 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.822 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.017E+005 Log Koc: 5.007 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 = 3.066 (BCF = 1165) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 4.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.7E+006 hours (1.125E+005 days) Half-Life from Model Lake : 2.946E+007 hours (1.227E+006 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 0.00312 6.12 1000 Water 3.19 4.32e+003 1000 Soil 84.7 8.64e+003 1000 Sediment 12.1 3.89e+004 0 Persistence Time: 8.82e+003 hr
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