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4-(Adamantan-1-ylmethyl)aniline
c1cc(ccc1CC23CC4CC(C2)CC(C4)C3)N
InChI=1S/C17H23N/c18-16-3-1-12(2-4-16)8-17-9-13-5-14(10-17)7-15(6-13)11-17/h1-4,13-15H,5-11,18H2
PVRTWDFSYVNPBN-UHFFFAOYSA-N
CSID:3247175, http://www.chemspider.com/Chemical-Structure.3247175.html (accessed 15:09, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.21 (Adapted Stein & Brown method) Melting Pt (deg C): 119.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-005 (Modified Grain method) Subcooled liquid VP: 0.000105 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): 0.9923 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.62878 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-006 atm-m3/mole Group Method: 2.56E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.841E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -3.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2696 Biowin2 (Non-Linear Model) : 0.0301 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2438 (months ) Biowin4 (Primary Survey Model) : 3.1691 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0368 Biowin6 (MITI Non-Linear Model): 0.0202 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8812 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): 0.014 Pa (0.000105 mm Hg) Log Koa (Koawin est ): 9.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000214 Octanol/air (Koa) model: 0.000297 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00768 Mackay model : 0.0169 Octanol/air (Koa) model: 0.0232 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.6048 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.847 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.993E+004 Log Koc: 4.476 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 = 1948) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 2.56E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3555 hours (148.1 days) Half-Life from Model Lake : 3.891E+004 hours (1621 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 0.0319 1.69 1000 Water 7.6 1.44e+003 1000 Soil 58.2 2.88e+003 1000 Sediment 34.1 1.3e+004 0 Persistence Time: 2.43e+003 hr
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