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N-[(9-Ethyl-9H-carbazol-3-yl)methyl]-3,5-dimethyl-1-adamantanamine
CCn1c2ccccc2c3c1ccc(c3)CNC45CC6CC(C4)(CC(C6)(C5)C)C
InChI=1S/C27H34N2/c1-4-29-23-8-6-5-7-21(23)22-11-19(9-10-24(22)29)15-28-27-14-20-12-25(2,17-27)16-26(3,13-20)18-27/h5-11,20,28H,4,12-18H2,1-3H3
OLKDOYRIQQLXDA-UHFFFAOYSA-N
CSID:3909876, http://www.chemspider.com/Chemical-Structure.3909876.html (accessed 13:21, Apr 28, 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) = 7.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.50 (Adapted Stein & Brown method) Melting Pt (deg C): 204.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.59E-010 (Modified Grain method) Subcooled liquid VP: 7.58E-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): 0.0005842 log Kow used: 7.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.350E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.85 (KowWin est) Log Kaw used: -6.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0397 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4781 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5849 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1034 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6329 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): 1.01E-005 Pa (7.58E-008 mm Hg) Log Koa (Koawin est ): 14.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.297 Octanol/air (Koa) model: 88.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.915 Mackay model : 0.96 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.9626 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.287 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.468E+006 Log Koc: 6.167 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 = 3.651 (BCF = 4480) log Kow used: 7.85 (estimated) Volatilization from Water: Henry LC: 4.8E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.398E+005 hours (9993 days) Half-Life from Model Lake : 2.616E+006 hours (1.09E+005 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00357 0.876 1000 Water 0.75 4.32e+003 1000 Soil 40.5 8.64e+003 1000 Sediment 58.7 3.89e+004 0 Persistence Time: 1.09e+004 hr
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