1-[2-(4-Amino-1-piperidinyl)-1-(4-phenoxyphenyl)ethyl]cyclohexanol
O(c1ccccc1)c2ccc(cc2)C(C3(O)CCCCC3)CN4CCC(N)CC4
InChI=1S/C25H34N2O2/c26-21-13-17-27(18-14-21)19-24(25(28)15-5-2-6-16-25)20-9-11-23(12-10-20)29-22-7-3-1-4-8-22/h1,3-4,7-12,21,24,28H,2,5-6,13-19,26H2
OAEZIICALMOKPY-UHFFFAOYSA-N
CSID:9411738, http://www.chemspider.com/Chemical-Structure.9411738.html (accessed 10:07, Mar 28, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.38 (Adapted Stein & Brown method) Melting Pt (deg C): 216.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.66E-013 (Modified Grain method) Subcooled liquid VP: 9.65E-011 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): 1.57 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.02E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.864E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -13.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6390 Biowin2 (Non-Linear Model) : 0.3088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7738 (months ) Biowin4 (Primary Survey Model) : 2.8938 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0532 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9544 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): 1.29E-008 Pa (9.65E-011 mm Hg) Log Koa (Koawin est ): 18.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 233 Octanol/air (Koa) model: 8.79E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.1931 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.704 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.972E+005 Log Koc: 5.473 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 = 3.206 (BCF = 1606) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 8.02E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.45E+012 hours (6.042E+010 days) Half-Life from Model Lake : 1.582E+013 hours (6.591E+011 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 4e-005 1.41 1000 Water 5.88 1.44e+003 1000 Soil 73.2 2.88e+003 1000 Sediment 20.9 1.3e+004 0 Persistence Time: 3.59e+003 hr
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