4-({[2-(2-Ethyl-4-isopropyl-2-methyltetrahydro-2H-pyran-4-yl)ethyl]amino}methyl)-N,N-dimethylaniline
CCC1(CC(CCO1)(CCNCc2ccc(cc2)N(C)C)C(C)C)C
InChI=1S/C22H38N2O/c1-7-21(4)17-22(18(2)3,13-15-25-21)12-14-23-16-19-8-10-20(11-9-19)24(5)6/h8-11,18,23H,7,12-17H2,1-6H3
ILLKWPMHYLYABF-UHFFFAOYSA-N
CSID:3026841, http://www.chemspider.com/Chemical-Structure.3026841.html (accessed 20:27, Jun 6, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.42 (Adapted Stein & Brown method) Melting Pt (deg C): 147.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-007 (Modified Grain method) Subcooled liquid VP: 7.26E-006 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): 0.5584 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.925 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.397E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -7.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1841 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7700 (months ) Biowin4 (Primary Survey Model) : 2.7864 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0973 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3016 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): 0.000968 Pa (7.26E-006 mm Hg) Log Koa (Koawin est ): 13.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0031 Octanol/air (Koa) model: 16.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.101 Mackay model : 0.199 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 307.9955 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.004 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.292E+004 Log Koc: 4.360 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 = 3.875 (BCF = 7496) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 3.13E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.482E+006 hours (1.451E+005 days) Half-Life from Model Lake : 3.799E+007 hours (1.583E+006 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.000868 0.834 1000 Water 2.6 1.44e+003 1000 Soil 50.2 2.88e+003 1000 Sediment 47.1 1.3e+004 0 Persistence Time: 4.97e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight