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N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-6-methylheptyl]-4-methylcyclohexanamine
CC1CCC(CC1)NCCC(CCC(C)C)C2CCOC(C2)(C)C
InChI=1S/C22H43NO/c1-17(2)6-9-19(20-13-15-24-22(4,5)16-20)12-14-23-21-10-7-18(3)8-11-21/h17-21,23H,6-16H2,1-5H3
CXPICRZSLAMVRH-UHFFFAOYSA-N
CSID:4093449, http://www.chemspider.com/Chemical-Structure.4093449.html (accessed 18:18, May 16, 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) = 7.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.55 (Adapted Stein & Brown method) Melting Pt (deg C): 125.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-006 (Modified Grain method) Subcooled liquid VP: 2.9E-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): 0.02032 log Kow used: 7.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79009 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.339E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.69 (KowWin est) Log Kaw used: -4.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2094 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2568 (weeks-months) Biowin4 (Primary Survey Model) : 3.2408 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0840 Biowin6 (MITI Non-Linear Model): 0.0130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9255 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): 0.00387 Pa (2.9E-005 mm Hg) Log Koa (Koawin est ): 12.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000776 Octanol/air (Koa) model: 0.282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0273 Mackay model : 0.0584 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.9159 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.917 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0429 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.822E+004 Log Koc: 4.451 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 = 3.866 (BCF = 7337) log Kow used: 7.69 (estimated) Volatilization from Water: Henry LC: 1.04E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1036 hours (43.18 days) Half-Life from Model Lake : 1.146E+004 hours (477.4 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0276 1.83 1000 Water 1.95 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.09e+003 hr
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