3-(3-Ethyl-1-methyl-3-azepanyl)phenol
CCC1(CCCCN(C1)C)c2cccc(c2)O
InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3
JLICHNCFTLFZJN-UHFFFAOYSA-N
CSID:37469, http://www.chemspider.com/Chemical-Structure.37469.html (accessed 12:35, Apr 19, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.27 (Adapted Stein & Brown method) Melting Pt (deg C): 119.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.72E-006 (Modified Grain method) Subcooled liquid VP: 6.64E-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): 686.2 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2540.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.40E-010 atm-m3/mole Group Method: 1.44E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.454E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -7.519 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3631 Biowin2 (Non-Linear Model) : 0.0341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2729 (weeks-months) Biowin4 (Primary Survey Model) : 3.1093 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2467 Biowin6 (MITI Non-Linear Model): 0.1159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6072 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): 0.00885 Pa (6.64E-005 mm Hg) Log Koa (Koawin est ): 11.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000339 Octanol/air (Koa) model: 0.0478 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0121 Mackay model : 0.0264 Octanol/air (Koa) model: 0.793 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.7524 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.765 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0192 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.891E+004 Log Koc: 4.590 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 = 2.200 (BCF = 158.6) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 1.44E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.211E+006 hours (2.588E+005 days) Half-Life from Model Lake : 6.776E+007 hours (2.823E+006 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.00105 1.53 1000 Water 11.3 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.56 8.1e+003 0 Persistence Time: 1.84e+003 hr
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