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6-(Benzylamino)-2-methyl-2-heptanol
CC(CCCC(C)(C)O)NCc1ccccc1
InChI=1S/C15H25NO/c1-13(8-7-11-15(2,3)17)16-12-14-9-5-4-6-10-14/h4-6,9-10,13,16-17H,7-8,11-12H2,1-3H3
OJBAKWHMDUKQLQ-UHFFFAOYSA-N
CSID:4172208, http://www.chemspider.com/Chemical-Structure.4172208.html (accessed 15:46, Jun 14, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.33 (Adapted Stein & Brown method) Melting Pt (deg C): 95.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-006 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 420.7 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2005.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.548E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -7.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7335 Biowin2 (Non-Linear Model) : 0.7010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5134 (weeks-months) Biowin4 (Primary Survey Model) : 3.4029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1970 Biowin6 (MITI Non-Linear Model): 0.0808 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0862 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): 0.00308 Pa (2.31E-005 mm Hg) Log Koa (Koawin est ): 11.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000974 Octanol/air (Koa) model: 0.0352 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.034 Mackay model : 0.0723 Octanol/air (Koa) model: 0.738 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.2554 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.197 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0531 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1244 Log Koc: 3.095 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 = 1.859 (BCF = 72.29) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 3.57E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.516E+006 hours (1.048E+005 days) Half-Life from Model Lake : 2.745E+007 hours (1.144E+006 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.0027 2.39 1000 Water 12.1 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.574 8.1e+003 0 Persistence Time: 1.79e+003 hr
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