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(3-Hydroxy-2-naphthyl)(4-methyl-1-piperazinyl)methanone
CN1CCN(CC1)C(=O)c2cc3ccccc3cc2O
InChI=1S/C16H18N2O2/c1-17-6-8-18(9-7-17)16(20)14-10-12-4-2-3-5-13(12)11-15(14)19/h2-5,10-11,19H,6-9H2,1H3
UCEUFIKLKSGMQB-UHFFFAOYSA-N
CSID:608389, http://www.chemspider.com/Chemical-Structure.608389.html (accessed 00:40, Apr 25, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.60 (Adapted Stein & Brown method) Melting Pt (deg C): 183.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-009 (Modified Grain method) Subcooled liquid VP: 1.65E-007 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): 2064 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45011 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.238E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -11.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7395 Biowin2 (Non-Linear Model) : 0.6334 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3491 (weeks-months) Biowin4 (Primary Survey Model) : 3.4148 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1425 Biowin6 (MITI Non-Linear Model): 0.0449 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8581 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): 2.2E-005 Pa (1.65E-007 mm Hg) Log Koa (Koawin est ): 13.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 9.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.831 Mackay model : 0.916 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.1218 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.807 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8558 Log Koc: 3.932 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 = 0.675 (BCF = 4.734) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 3.96E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.431E+010 hours (1.013E+009 days) Half-Life from Model Lake : 2.652E+011 hours (1.105E+010 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 3.15e-006 1.61 1000 Water 27.1 900 1000 Soil 72.8 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.32e+003 hr
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