(4-Benzyl-1-piperidinyl)(6-hydroxy-1H-indol-2-yl)methanone
C1CN(CCC1CC2=CC=CC=C2)C(=O)C3=CC4=C(N3)C=C(C=C4)O
InChI=1S/C21H22N2O2/c24-18-7-6-17-13-20(22-19(17)14-18)21(25)23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13-14,16,22,24H,8-12H2
ZFMWSHBMGFFJML-UHFFFAOYSA-N
CSID:7973533, http://www.chemspider.com/Chemical-Structure.7973533.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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.33 (Adapted Stein & Brown method) Melting Pt (deg C): 226.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-012 (Modified Grain method) Subcooled liquid VP: 5.54E-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): 4.729 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.377 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.573E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -15.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0971 Biowin2 (Non-Linear Model) : 0.9857 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4095 (weeks-months) Biowin4 (Primary Survey Model) : 3.5467 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0177 Biowin6 (MITI Non-Linear Model): 0.0183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8541 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): 7.39E-008 Pa (5.54E-010 mm Hg) Log Koa (Koawin est ): 19.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.6 Octanol/air (Koa) model: 8.18E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.9904 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 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 : 4.517E+005 Log Koc: 5.655 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 = 2.718 (BCF = 522.4) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 2.02E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.3E+013 hours (2.208E+012 days) Half-Life from Model Lake : 5.782E+014 hours (2.409E+013 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 3.35e-007 1.08 1000 Water 10.2 900 1000 Soil 83.2 1.8e+003 1000 Sediment 6.64 8.1e+003 0 Persistence Time: 1.97e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight