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N-[2-(Adamantan-1-yl)ethyl]-1-phenyl-2-propanamine
CC(Cc1ccccc1)NCCC23CC4CC(C2)CC(C4)C3
InChI=1S/C21H31N/c1-16(9-17-5-3-2-4-6-17)22-8-7-21-13-18-10-19(14-21)12-20(11-18)15-21/h2-6,16,18-20,22H,7-15H2,1H3
JYIBHRYCLGOABJ-UHFFFAOYSA-N
CSID:58160, http://www.chemspider.com/Chemical-Structure.58160.html (accessed 03:13, Jul 4, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.75 (Adapted Stein & Brown method) Melting Pt (deg C): 124.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-006 (Modified Grain method) Subcooled liquid VP: 3.78E-005 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): 0.5713 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10724 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.624E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -3.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7586 Biowin2 (Non-Linear Model) : 0.6335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3012 (weeks-months) Biowin4 (Primary Survey Model) : 3.2447 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1177 Biowin6 (MITI Non-Linear Model): 0.0250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4968 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): 0.00504 Pa (3.78E-005 mm Hg) Log Koa (Koawin est ): 9.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000595 Octanol/air (Koa) model: 0.00244 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.021 Mackay model : 0.0455 Octanol/air (Koa) model: 0.164 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.7584 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.046 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.17E+006 Log Koc: 6.068 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 = 4.128 (BCF = 1.343e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 4.58E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 222.2 hours (9.26 days) Half-Life from Model Lake : 2569 hours (107 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 0.0364 2.09 1000 Water 3.16 900 1000 Soil 32.4 1.8e+003 1000 Sediment 64.4 8.1e+003 0 Persistence Time: 2.68e+003 hr
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