1-{1-(6-Methoxy-2-naphthyl)-2-[4-(1-pyrrolidinyl)-1-piperidinyl]ethyl}cyclohexanol
O(c2ccc1cc(ccc1c2)C(C3(O)CCCCC3)CN5CCC(N4CCCC4)CC5)C
InChI=1S/C28H40N2O2/c1-32-26-10-9-22-19-24(8-7-23(22)20-26)27(28(31)13-3-2-4-14-28)21-29-17-11-25(12-18-29)30-15-5-6-16-30/h7-10,19-20,25,27,31H,2-6,11-18,21H2,1H3
OGLCOECPRGOMAY-UHFFFAOYSA-N
CSID:9662223, http://www.chemspider.com/Chemical-Structure.9662223.html (accessed 07:02, Mar 29, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.40 (Adapted Stein & Brown method) Melting Pt (deg C): 233.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-014 (Modified Grain method) Subcooled liquid VP: 8.04E-012 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): 0.1973 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.93E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.337E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -13.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1318 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3796 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4969 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1354 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6981 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): 1.07E-009 Pa (8.04E-012 mm Hg) Log Koa (Koawin est ): 19.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8E+003 Octanol/air (Koa) model: 5E+006 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 = 345.3914 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.297 Min 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 : 1.08E+006 Log Koc: 6.033 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 = 3.781 (BCF = 6044) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 7.93E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.543E+012 hours (6.428E+010 days) Half-Life from Model Lake : 1.683E+013 hours (7.013E+011 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.000144 0.743 1000 Water 1.45 4.32e+003 1000 Soil 63.3 8.64e+003 1000 Sediment 35.2 3.89e+004 0 Persistence Time: 1.22e+004 hr
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