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2-Benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]propanoic acid
O=C(O)C(Cc1ccccc1)CN3CCC(c2cccc(O)c2)(C(C3)C)C
InChI=1S/C23H29NO3/c1-17-15-24(12-11-23(17,2)20-9-6-10-21(25)14-20)16-19(22(26)27)13-18-7-4-3-5-8-18/h3-10,14,17,19,25H,11-13,15-16H2,1-2H3,(H,26,27)
KSBSLJKYJXTATP-UHFFFAOYSA-N
CSID:8445813, http://www.chemspider.com/Chemical-Structure.8445813.html (accessed 16:43, May 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.75 (Adapted Stein & Brown method) Melting Pt (deg C): 312.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-013 (Modified Grain method) Subcooled liquid VP: 2.84E-010 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): 2.549 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.781 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-016 atm-m3/mole Group Method: 6.58E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.168E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -13.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5547 Biowin2 (Non-Linear Model) : 0.0973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2883 (weeks-months) Biowin4 (Primary Survey Model) : 3.2377 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0635 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6876 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): 3.79E-008 Pa (2.84E-010 mm Hg) Log Koa (Koawin est ): 15.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 79.2 Octanol/air (Koa) model: 1.28E+003 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 = 185.0142 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.694 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.231E+005 Log Koc: 5.349 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 = 0.500 (BCF = 3.162) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 6.58E-018 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.706E+014 hours (7.107E+012 days) Half-Life from Model Lake : 1.861E+015 hours (7.753E+013 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 4.69e-007 1.39 1000 Water 21.3 900 1000 Soil 78.6 1.8e+003 1000 Sediment 0.093 8.1e+003 0 Persistence Time: 1.47e+003 hr
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