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N-(3-Chloro-5-ethoxy-4-methoxybenzyl)cyclooctanamine
CCOc1cc(cc(c1OC)Cl)CNC2CCCCCCC2
InChI=1S/C18H28ClNO2/c1-3-22-17-12-14(11-16(19)18(17)21-2)13-20-15-9-7-5-4-6-8-10-15/h11-12,15,20H,3-10,13H2,1-2H3
RQFBDBPBOQLOGR-UHFFFAOYSA-N
CSID:3910397, http://www.chemspider.com/Chemical-Structure.3910397.html (accessed 06:33, Jun 1, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.52 (Adapted Stein & Brown method) Melting Pt (deg C): 141.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-007 (Modified Grain method) Subcooled liquid VP: 9.55E-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): 1.548 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.592 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.756E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -6.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8276 Biowin2 (Non-Linear Model) : 0.8778 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1806 (months ) Biowin4 (Primary Survey Model) : 3.4097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3341 Biowin6 (MITI Non-Linear Model): 0.0672 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1649 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): 0.00127 Pa (9.55E-006 mm Hg) Log Koa (Koawin est ): 11.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00236 Octanol/air (Koa) model: 0.151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0784 Mackay model : 0.159 Octanol/air (Koa) model: 0.923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.3910 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.865 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.265E+004 Log Koc: 4.102 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 = 3.587 (BCF = 3864) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 1.48E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.142E+004 hours (2976 days) Half-Life from Model Lake : 7.792E+005 hours (3.247E+004 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.0173 1.73 1000 Water 4.57 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 44.7 1.3e+004 0 Persistence Time: 3.41e+003 hr
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