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4-(4-Phenyl-1-piperidinyl)butyl 1-phenylcyclopentanecarboxylate
C1CCC(C1)(C2=CC=CC=C2)C(=O)OCCCCN3CCC(CC3)C4=CC=CC=C4
InChI=1S/C27H35NO2/c29-26(27(17-7-8-18-27)25-13-5-2-6-14-25)30-22-10-9-19-28-20-15-24(16-21-28)23-11-3-1-4-12-23/h1-6,11-14,24H,7-10,15-22H2
FORAQNDHGZCCMH-UHFFFAOYSA-N
CSID:8494585, http://www.chemspider.com/Chemical-Structure.8494585.html (accessed 02:03, May 10, 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) = 7.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.59 (Adapted Stein & Brown method) Melting Pt (deg C): 202.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.44E-010 (Modified Grain method) Subcooled liquid VP: 5.65E-008 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): 0.01142 log Kow used: 7.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011434 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.477E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.50 (KowWin est) Log Kaw used: -7.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6503 Biowin2 (Non-Linear Model) : 0.8261 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9453 (months ) Biowin4 (Primary Survey Model) : 2.9913 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2599 Biowin6 (MITI Non-Linear Model): 0.1088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8566 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): 7.53E-006 Pa (5.65E-008 mm Hg) Log Koa (Koawin est ): 14.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.398 Octanol/air (Koa) model: 102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.0165 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.061 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.3E+006 Log Koc: 6.799 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.302E-002 L/mol-sec Kb Half-Life at pH 8: 186.458 days Kb Half-Life at pH 7: 5.105 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.130 (BCF = 1.349e+004) log Kow used: 7.50 (estimated) Volatilization from Water: Henry LC: 1.87E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.305E+005 hours (2.627E+004 days) Half-Life from Model Lake : 6.879E+006 hours (2.866E+005 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0158 2.12 1000 Water 1.39 1.44e+003 1000 Soil 33.1 2.88e+003 1000 Sediment 65.5 1.3e+004 0 Persistence Time: 4.96e+003 hr
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