Try beta.chemspider
1-Phenyl-N-[(3,5,7-trimethyladamantan-1-yl)methyl]methanamine
CC12CC3(CC(C1)(CC(C2)(C3)CNCc4ccccc4)C)C
InChI=1S/C21H31N/c1-18-10-19(2)12-20(3,11-18)15-21(13-18,14-19)16-22-9-17-7-5-4-6-8-17/h4-8,22H,9-16H2,1-3H3
DKKOHCVMLKFBPL-UHFFFAOYSA-N
CSID:2734915, http://www.chemspider.com/Chemical-Structure.2734915.html (accessed 02:32, 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) = 6.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.38 (Adapted Stein & Brown method) Melting Pt (deg C): 132.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.89E-006 (Modified Grain method) Subcooled liquid VP: 7.08E-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): 0.3984 log Kow used: 6.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2027 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]: 5.787E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.45 (KowWin est) Log Kaw used: -3.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1521 Biowin2 (Non-Linear Model) : 0.0055 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7397 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8529 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2853 Biowin6 (MITI Non-Linear Model): 0.0856 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5227 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): 0.00944 Pa (7.08E-005 mm Hg) Log Koa (Koawin est ): 10.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000318 Octanol/air (Koa) model: 0.0037 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0113 Mackay model : 0.0248 Octanol/air (Koa) model: 0.228 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.1954 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.334 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0181 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.292E+005 Log Koc: 5.863 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 = 4.269 (BCF = 1.859e+004) log Kow used: 6.45 (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: 93.36 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.58 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 0.0126 2.67 1000 Water 1.08 4.32e+003 1000 Soil 42.4 8.64e+003 1000 Sediment 56.5 3.89e+004 0 Persistence Time: 9.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight