Try beta.chemspider
N-(Adamantan-1-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
Cc1ccc2c(c1)c3c([nH]2)C(CCC3)NCC45CC6CC(C4)CC(C6)C5
InChI=1S/C24H32N2/c1-15-5-6-21-20(7-15)19-3-2-4-22(23(19)26-21)25-14-24-11-16-8-17(12-24)10-18(9-16)13-24/h5-7,16-18,22,25-26H,2-4,8-14H2,1H3
CKZSEFSPKWEWQI-UHFFFAOYSA-N
CSID:2115461, http://www.chemspider.com/Chemical-Structure.2115461.html (accessed 16:13, May 23, 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) = 6.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.17 (Adapted Stein & Brown method) Melting Pt (deg C): 201.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-009 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 0.1247 log Kow used: 6.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01656 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.149E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.69 (KowWin est) Log Kaw used: -7.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6609 Biowin2 (Non-Linear Model) : 0.1979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0916 (months ) Biowin4 (Primary Survey Model) : 3.0977 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0214 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8834 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): 1.37E-005 Pa (1.03E-007 mm Hg) Log Koa (Koawin est ): 14.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.218 Octanol/air (Koa) model: 96.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.888 Mackay model : 0.946 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.2951 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.119 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.299E+007 Log Koc: 7.114 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 = 4.451 (BCF = 2.826e+004) log Kow used: 6.69 (estimated) Volatilization from Water: Henry LC: 3.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.596E+006 hours (1.498E+005 days) Half-Life from Model Lake : 3.922E+007 hours (1.634E+006 days) Removal In Wastewater Treatment: Total removal: 93.65 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.87 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 0.00423 0.804 1000 Water 1.6 1.44e+003 1000 Soil 37.8 2.88e+003 1000 Sediment 60.6 1.3e+004 0 Persistence Time: 5.1e+003 hr
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